Dataset Viewer
chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | atomic_numbers
sequence | elements
sequence | elements_ratios
sequence | nelements
int32 | nsites
int32 | cell
sequence | positions
sequence | pbc
sequence | dimension_types
sequence | nperiodic_dimensions
int32 | structure_hash
string | multiplicity
int32 | software
string | method
string | adsorption_energy
float64 | atomic_forces
sequence | atomization_energy
float64 | cauchy_stress
sequence | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | energy
float64 | formation_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | property_object_metadata
string | property_object_metadata_id
string | property_object_last_modified
timestamp[ns] | property_object_hash
string | property_object_id
string | configuration_metadata
string | configuration_metadata_id
string | configuration_labels
sequence | configuration_names
sequence | configuration_dataset_ids
sequence | configuration_last_modified
timestamp[ns] | configuration_hash
string | configuration_id
string | dataset_name
string | dataset_authors
sequence | dataset_description
string | dataset_elements
sequence | dataset_nelements
int32 | dataset_nproperty_objects
int64 | dataset_nconfigurations
int32 | dataset_nsites
int64 | dataset_adsorption_energy_count
int64 | dataset_atomic_forces_count
int64 | dataset_atomization_energy_count
int64 | dataset_cauchy_stress_count
int64 | dataset_electronic_band_gap_count
int64 | dataset_energy_count
int64 | dataset_energy_mean
float64 | dataset_energy_variance
float64 | dataset_formation_energy_count
int64 | dataset_last_modified
timestamp[ns] | dataset_dimension_types
sequence | dataset_nperiodic_dimensions
sequence | dataset_publication_year
string | dataset_total_elements_ratios
sequence | dataset_license
string | dataset_links
string | dataset_doi
string | dataset_hash
string | dataset_id
string | dataset_extended_id
string |
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C35H51NOY | C35H51NOY | A51B35CDE | [
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| 0 | 182424048355029069171282022690444278402932231347208614544256487028119465665764376964502652596907907123529668719790186039247329281454879891581896658076358 | 1 | Gaussian 09 | DFT-B3PW91+D3(BJ) | null | []
| null | []
| null | null | null | -1,532.537855 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:45:37 | 7107206570940437978668648913866478131998116694221665504331565834749869855308920641398519649568344416531143396605723734404218746041643557829380186973132849 | PO_7107206570940437978668648 | {"dispersion": -0.22851597, "enthalpy": -1531.715787, "gibbs-energy": -1531.831713, "hash": "6375581487165449556221870873134591904951508637619416700464037901572353083773710203729650302619938096875989061137556313121189802892018609720627994191610399", "id": "MD_6375581487165449556221870"} | MD_6375581487165449556221870 | null | [
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| [
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| 2023-12-05T19:23:18 | 5586860363955753968267593929204340442154380942456882658086543367262564072118244962775636318231872557776946744917422401344223522925184661293307199610459964 | CO_5586860363955753968267593 | Cationic_phenoxyimine_complexes_of_yttrium | [
"Alexis D. Oswald",
"Ludmilla Verrieux",
"Pierre-Alain R. Breuil",
"Hélène Olivier-Bourbigou",
"Julien Thuilliez",
"Florent Vaultier",
"Mostafa Taoufik",
"Lionel Perrin",
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]
| This dataset contains DFT calculations that were carried out in conjunction with experimental investigation of a cationic phenoxyimine yttrium complex as an isoprene polimerization catalyst. Calculations were performed using the Gaussian 09 D.01 suite of programs.Electronic structure calculations were performed at the DFT level using the B3PW91 functional. The Stuttgart-Cologne small-core quasi-relativistic pseudopotential ECP28MWB and its available basis set including up to the g function were used to describe yttrium. Similarly, silicon and phosphorus were represented by a Stuttgart-Dresden-Bonn pseudopotential along with the related basis set augmented by a d function of polarization (αd(P) = 0.387 and αd(Si) = 0.284). Other atoms were described by a polarized all-electron triple-ζ 6-311G(d,p) basis set. Bulk solvent effect of toluene or THF was simulated using the SMD continuum model. The Grimme empirical correction with the original D3 damping function was used to include the dispersion correction as a single-point calculation. Transition-state optimization was followed by frequency calculations to characterize the stationary point. Intrinsic reaction coordinate calculations were performed to confirm the connectivity of the transition states. Gibbs energies were estimated within the harmonic oscillator approximation and estimated at 298 K and 1 atm. | [
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"Al",
"Si",
"B",
"F"
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| 9 | 109 | 109 | 9,074 | 0 | 109 | 0 | 109 | 0 | 109 | -1,477.12264 | 111,211.556887 | 0 | 2023-12-05T14:23:25 | [
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| CC0-1.0 | {'source-publication': 'https://doi.org/10.1021/acs.organomet.2c00238', 'source-data': 'https://doi.org/10.1021/acs.organomet.2c00238.s001', 'other': None} | 10.60732/bd18acbe | 10319055862698810103366119583368553786591864085871658247051876922234845851386957268001859831167534258535090295267546323923241037562656430199735662827520792 | DS_y6bp7td4dle0_0 | Cationic_phenoxyimine_complexes_of_yttrium__Oswald-Verrieux-Breuil-Olivier-Bourbigou-Thuilliez-Vaultier-Taoufik-Perrin-Boisson__DS_y6bp7td4dle0_0 |
C11H23Al | AlC11H23 | A23B11C | [
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| [
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| 0 | 6940909379030396437216928859120795687035651279308434415277217628333274534480892666273269873778365905778401281161998864335546906014994377868638067712847983 | 1 | Gaussian 09 | DFT-B3PW91+D3(BJ) | null | []
| null | []
| null | null | null | -675.396133 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:04:28 | 10144846992396206224097911020929546358995466854004650712722206744721810523758110291862279511216204128025416553670215950817826565194835017667814669731909574 | PO_1014484699239620622409791 | {"dispersion": -0.05548831, "enthalpy": -675.066235, "gibbs-energy": -675.133832, "hash": "13086656059324693279497616203675472357198876039930578843644962773373894106892188753092047383894110187743459554458272485411135972713536349752620031549149966", "id": "MD_1308665605932469327949761"} | MD_1308665605932469327949761 | null | [
"cationic_phenoxyimine_complexes_yttrium__AlEt2(anti-allyl)"
]
| [
"DS_y6bp7td4dle0_0"
]
| 2023-12-05T19:23:18 | 640360959900248589165673552065569596032117515787248409351463589290858638172776506796679527402217521567314857784687763081500161381285146776082330758814604 | CO_6403609599002485891656735 | Cationic_phenoxyimine_complexes_of_yttrium | [
"Alexis D. Oswald",
"Ludmilla Verrieux",
"Pierre-Alain R. Breuil",
"Hélène Olivier-Bourbigou",
"Julien Thuilliez",
"Florent Vaultier",
"Mostafa Taoufik",
"Lionel Perrin",
"Christophe Boisson"
]
| This dataset contains DFT calculations that were carried out in conjunction with experimental investigation of a cationic phenoxyimine yttrium complex as an isoprene polimerization catalyst. Calculations were performed using the Gaussian 09 D.01 suite of programs.Electronic structure calculations were performed at the DFT level using the B3PW91 functional. The Stuttgart-Cologne small-core quasi-relativistic pseudopotential ECP28MWB and its available basis set including up to the g function were used to describe yttrium. Similarly, silicon and phosphorus were represented by a Stuttgart-Dresden-Bonn pseudopotential along with the related basis set augmented by a d function of polarization (αd(P) = 0.387 and αd(Si) = 0.284). Other atoms were described by a polarized all-electron triple-ζ 6-311G(d,p) basis set. Bulk solvent effect of toluene or THF was simulated using the SMD continuum model. The Grimme empirical correction with the original D3 damping function was used to include the dispersion correction as a single-point calculation. Transition-state optimization was followed by frequency calculations to characterize the stationary point. Intrinsic reaction coordinate calculations were performed to confirm the connectivity of the transition states. Gibbs energies were estimated within the harmonic oscillator approximation and estimated at 298 K and 1 atm. | [
"C",
"H",
"N",
"O",
"Y",
"Al",
"Si",
"B",
"F"
]
| 9 | 109 | 109 | 9,074 | 0 | 109 | 0 | 109 | 0 | 109 | -1,477.12264 | 111,211.556887 | 0 | 2023-12-05T14:23:25 | [
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| 0 | 996715201620839087463404074411363092230207079324203041406024291495721538826096147006350727144642071927129842954244295099194672347525662135192704389935890 | 1 | Gaussian 09 | DFT-B3PW91+D3(BJ) | null | []
| null | []
| null | null | null | -1,350.798779 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:39:30 | 3999011869445565433488859209575928846511288638196662622710485916596075969803849373852746337288075203081259546629162921488936859064022009941575885420496395 | PO_3999011869445565433488859 | {"dispersion": -0.14169513, "enthalpy": -1350.135491, "gibbs-energy": -1350.244838, "hash": "5784544761366609672168268859161386720687012132636129659680315689581574021541215948728703927291160204958685419266925232739359049726826770845745136771189384", "id": "MD_5784544761366609672168268"} | MD_5784544761366609672168268 | null | [
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| [
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| 2023-12-05T19:23:18 | 4088142480614331845267229138736249345237079263686091255989316888306013877811015868154560561602198602336775418856208229247442973767961115561975901637901637 | CO_4088142480614331845267229 | Cationic_phenoxyimine_complexes_of_yttrium | [
"Alexis D. Oswald",
"Ludmilla Verrieux",
"Pierre-Alain R. Breuil",
"Hélène Olivier-Bourbigou",
"Julien Thuilliez",
"Florent Vaultier",
"Mostafa Taoufik",
"Lionel Perrin",
"Christophe Boisson"
]
| This dataset contains DFT calculations that were carried out in conjunction with experimental investigation of a cationic phenoxyimine yttrium complex as an isoprene polimerization catalyst. Calculations were performed using the Gaussian 09 D.01 suite of programs.Electronic structure calculations were performed at the DFT level using the B3PW91 functional. The Stuttgart-Cologne small-core quasi-relativistic pseudopotential ECP28MWB and its available basis set including up to the g function were used to describe yttrium. Similarly, silicon and phosphorus were represented by a Stuttgart-Dresden-Bonn pseudopotential along with the related basis set augmented by a d function of polarization (αd(P) = 0.387 and αd(Si) = 0.284). Other atoms were described by a polarized all-electron triple-ζ 6-311G(d,p) basis set. Bulk solvent effect of toluene or THF was simulated using the SMD continuum model. The Grimme empirical correction with the original D3 damping function was used to include the dispersion correction as a single-point calculation. Transition-state optimization was followed by frequency calculations to characterize the stationary point. Intrinsic reaction coordinate calculations were performed to confirm the connectivity of the transition states. Gibbs energies were estimated within the harmonic oscillator approximation and estimated at 298 K and 1 atm. | [
"C",
"H",
"N",
"O",
"Y",
"Al",
"Si",
"B",
"F"
]
| 9 | 109 | 109 | 9,074 | 0 | 109 | 0 | 109 | 0 | 109 | -1,477.12264 | 111,211.556887 | 0 | 2023-12-05T14:23:25 | [
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C35H51NOY | C35H51NOY | A51B35CDE | [
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| 2023-12-05T19:23:18 | 1811234135526889256611896653281835238487311081477452386007901349070711317713669128505518996777402628000974741996844331206582615993392574808312592697294516 | CO_1811234135526889256611896 | Cationic_phenoxyimine_complexes_of_yttrium | [
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| 2023-12-05T19:23:18 | 10115178945306946177038736752594025762893114341756325265239035817325913699738952457777092224580421679523052891239796407817528201628139071927513497561149017 | CO_1011517894530694617703873 | Cationic_phenoxyimine_complexes_of_yttrium | [
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| 0 | 4717304423252524515930140224046464930180214677073456753910268128630379828587074428762042019207637426494944914886300435968256983967663528414399912664810967 | 1 | Gaussian 09 | DFT-B3PW91+D3(BJ) | null | []
| null | []
| null | null | null | -1,532.555942 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:37:59 | 7132278953793794822489653479916149728725799250466698474786160072659094193654650427385111486777325402980445348052004999946869825900459602390450668400019660 | PO_7132278953793794822489653 | {"dispersion": -0.22593597, "enthalpy": -1531.734607, "gibbs-energy": -1531.84981, "hash": "9376415097470436698481396331580026380893409488309916264812500923750402595909304943973312459705546714400154448438535542141838152124119438706891640440297539", "id": "MD_9376415097470436698481396"} | MD_9376415097470436698481396 | null | [
"cationic_phenoxyimine_complexes_yttrium__41tI34cIs*"
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| [
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| 2023-12-05T19:23:18 | 9958960047985860158530388304301438718394886047112974144711072134221790411035139112548528228509548479859327727950608122148918379736725535785749422658323403 | CO_9958960047985860158530388 | Cationic_phenoxyimine_complexes_of_yttrium | [
"Alexis D. Oswald",
"Ludmilla Verrieux",
"Pierre-Alain R. Breuil",
"Hélène Olivier-Bourbigou",
"Julien Thuilliez",
"Florent Vaultier",
"Mostafa Taoufik",
"Lionel Perrin",
"Christophe Boisson"
]
| This dataset contains DFT calculations that were carried out in conjunction with experimental investigation of a cationic phenoxyimine yttrium complex as an isoprene polimerization catalyst. Calculations were performed using the Gaussian 09 D.01 suite of programs.Electronic structure calculations were performed at the DFT level using the B3PW91 functional. The Stuttgart-Cologne small-core quasi-relativistic pseudopotential ECP28MWB and its available basis set including up to the g function were used to describe yttrium. Similarly, silicon and phosphorus were represented by a Stuttgart-Dresden-Bonn pseudopotential along with the related basis set augmented by a d function of polarization (αd(P) = 0.387 and αd(Si) = 0.284). Other atoms were described by a polarized all-electron triple-ζ 6-311G(d,p) basis set. Bulk solvent effect of toluene or THF was simulated using the SMD continuum model. The Grimme empirical correction with the original D3 damping function was used to include the dispersion correction as a single-point calculation. Transition-state optimization was followed by frequency calculations to characterize the stationary point. Intrinsic reaction coordinate calculations were performed to confirm the connectivity of the transition states. Gibbs energies were estimated within the harmonic oscillator approximation and estimated at 298 K and 1 atm. | [
"C",
"H",
"N",
"O",
"Y",
"Al",
"Si",
"B",
"F"
]
| 9 | 109 | 109 | 9,074 | 0 | 109 | 0 | 109 | 0 | 109 | -1,477.12264 | 111,211.556887 | 0 | 2023-12-05T14:23:25 | [
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| CC0-1.0 | {'source-publication': 'https://doi.org/10.1021/acs.organomet.2c00238', 'source-data': 'https://doi.org/10.1021/acs.organomet.2c00238.s001', 'other': None} | 10.60732/bd18acbe | 10319055862698810103366119583368553786591864085871658247051876922234845851386957268001859831167534258535090295267546323923241037562656430199735662827520792 | DS_y6bp7td4dle0_0 | Cationic_phenoxyimine_complexes_of_yttrium__Oswald-Verrieux-Breuil-Olivier-Bourbigou-Thuilliez-Vaultier-Taoufik-Perrin-Boisson__DS_y6bp7td4dle0_0 |
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| null | []
| null | null | null | -1,532.546897 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:34:51 | 11791073104998613368298815669748432759290221162290051355308339817062182845918249476019019630761518803915908006401985569160756377728114943610845356924976242 | PO_1179107310499861336829881 | {"dispersion": -0.21842786, "enthalpy": -1531.727435, "gibbs-energy": -1531.847449, "hash": "11102814195058793467823508124566699437222282953990774669876563939848192147937576458360891121651474677842918059477401683985658209880081913514728686883453326", "id": "MD_1110281419505879346782350"} | MD_1110281419505879346782350 | null | [
"cationic_phenoxyimine_complexes_yttrium__14tI43cIs*"
]
| [
"DS_y6bp7td4dle0_0"
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| 2023-12-05T19:23:18 | 3952292614312532143714723911072464920706308789569963366348473907604485002737723263092947307624941948981116552648181985452878122949157138504533944586922158 | CO_3952292614312532143714723 | Cationic_phenoxyimine_complexes_of_yttrium | [
"Alexis D. Oswald",
"Ludmilla Verrieux",
"Pierre-Alain R. Breuil",
"Hélène Olivier-Bourbigou",
"Julien Thuilliez",
"Florent Vaultier",
"Mostafa Taoufik",
"Lionel Perrin",
"Christophe Boisson"
]
| This dataset contains DFT calculations that were carried out in conjunction with experimental investigation of a cationic phenoxyimine yttrium complex as an isoprene polimerization catalyst. Calculations were performed using the Gaussian 09 D.01 suite of programs.Electronic structure calculations were performed at the DFT level using the B3PW91 functional. The Stuttgart-Cologne small-core quasi-relativistic pseudopotential ECP28MWB and its available basis set including up to the g function were used to describe yttrium. Similarly, silicon and phosphorus were represented by a Stuttgart-Dresden-Bonn pseudopotential along with the related basis set augmented by a d function of polarization (αd(P) = 0.387 and αd(Si) = 0.284). Other atoms were described by a polarized all-electron triple-ζ 6-311G(d,p) basis set. Bulk solvent effect of toluene or THF was simulated using the SMD continuum model. The Grimme empirical correction with the original D3 damping function was used to include the dispersion correction as a single-point calculation. Transition-state optimization was followed by frequency calculations to characterize the stationary point. Intrinsic reaction coordinate calculations were performed to confirm the connectivity of the transition states. Gibbs energies were estimated within the harmonic oscillator approximation and estimated at 298 K and 1 atm. | [
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| 9 | 109 | 109 | 9,074 | 0 | 109 | 0 | 109 | 0 | 109 | -1,477.12264 | 111,211.556887 | 0 | 2023-12-05T14:23:25 | [
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| null | null | null | -1,532.558023 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:14:42 | 8404768305906281401190188638300725380973763388960538890061646280839353831703866666561948181855996848984371176646716670541122107514048870982668507344808535 | PO_8404768305906281401190188 | {"dispersion": -0.22740336, "enthalpy": -1531.737112, "gibbs-energy": -1531.852322, "hash": "12613203474493428175169337936906759912809255061107366360560066377122218482256938447012152879677741546140159092546689773511468509596764357430198559957858703", "id": "MD_1261320347449342817516933"} | MD_1261320347449342817516933 | null | [
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| [
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| 2023-12-05T19:23:18 | 9375015422395412851193370188196968370241675485344323237626194885651056419534978867136231559986588860631041490403983964706096122939519583754618919403505402 | CO_9375015422395412851193370 | Cationic_phenoxyimine_complexes_of_yttrium | [
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"Ludmilla Verrieux",
"Pierre-Alain R. Breuil",
"Hélène Olivier-Bourbigou",
"Julien Thuilliez",
"Florent Vaultier",
"Mostafa Taoufik",
"Lionel Perrin",
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| This dataset contains DFT calculations that were carried out in conjunction with experimental investigation of a cationic phenoxyimine yttrium complex as an isoprene polimerization catalyst. Calculations were performed using the Gaussian 09 D.01 suite of programs.Electronic structure calculations were performed at the DFT level using the B3PW91 functional. The Stuttgart-Cologne small-core quasi-relativistic pseudopotential ECP28MWB and its available basis set including up to the g function were used to describe yttrium. Similarly, silicon and phosphorus were represented by a Stuttgart-Dresden-Bonn pseudopotential along with the related basis set augmented by a d function of polarization (αd(P) = 0.387 and αd(Si) = 0.284). Other atoms were described by a polarized all-electron triple-ζ 6-311G(d,p) basis set. Bulk solvent effect of toluene or THF was simulated using the SMD continuum model. The Grimme empirical correction with the original D3 damping function was used to include the dispersion correction as a single-point calculation. Transition-state optimization was followed by frequency calculations to characterize the stationary point. Intrinsic reaction coordinate calculations were performed to confirm the connectivity of the transition states. Gibbs energies were estimated within the harmonic oscillator approximation and estimated at 298 K and 1 atm. | [
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| 9 | 109 | 109 | 9,074 | 0 | 109 | 0 | 109 | 0 | 109 | -1,477.12264 | 111,211.556887 | 0 | 2023-12-05T14:23:25 | [
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| CC0-1.0 | {'source-publication': 'https://doi.org/10.1021/acs.organomet.2c00238', 'source-data': 'https://doi.org/10.1021/acs.organomet.2c00238.s001', 'other': None} | 10.60732/bd18acbe | 10319055862698810103366119583368553786591864085871658247051876922234845851386957268001859831167534258535090295267546323923241037562656430199735662827520792 | DS_y6bp7td4dle0_0 | Cationic_phenoxyimine_complexes_of_yttrium__Oswald-Verrieux-Breuil-Olivier-Bourbigou-Thuilliez-Vaultier-Taoufik-Perrin-Boisson__DS_y6bp7td4dle0_0 |
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| 2023-12-05T19:23:18 | 8720281599297816272765421448972021368372613367717453215293748001677734035137767416230178082624604505851912709969785357176313031170707857459379056763464145 | CO_8720281599297816272765421 | Cationic_phenoxyimine_complexes_of_yttrium | [
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| 2023-12-05T19:23:18 | 9248830240224956280757825405168526368527792348980087399667626563140881051795010964252411127885383764680115533415871916386944695202783982837597179245122604 | CO_9248830240224956280757825 | Cationic_phenoxyimine_complexes_of_yttrium | [
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| 0 | 815144990590848289851045112515477990279988844903089893574405627571576725384186155149864753245247303507906082435689800054755276397616569881555088701365365 | 1 | Gaussian 09 | DFT-B3PW91+D3(BJ) | null | []
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| null | null | null | -1,532.596345 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:26:10 | 6949144845565969075055376911876561849542197509626785092436146959754231422728669960475847007609297106135777056063692100254052496553150403110715908040734244 | PO_6949144845565969075055376 | {"dispersion": -0.2205757, "enthalpy": -1531.774025, "gibbs-energy": -1531.890594, "hash": "11787318589569899968930713488301606366352514176815241172854511287936901299116045559016501173100657540398960444038936340109964550821743592981995173709754801", "id": "MD_1178731858956989996893071"} | MD_1178731858956989996893071 | null | [
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| [
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| 2023-12-05T19:23:18 | 7142707159874348840039761961386215999634099299994227878398040568065607261183758470053511697391392106423777090606228020774879602717508180955123787223495320 | CO_7142707159874348840039761 | Cationic_phenoxyimine_complexes_of_yttrium | [
"Alexis D. Oswald",
"Ludmilla Verrieux",
"Pierre-Alain R. Breuil",
"Hélène Olivier-Bourbigou",
"Julien Thuilliez",
"Florent Vaultier",
"Mostafa Taoufik",
"Lionel Perrin",
"Christophe Boisson"
]
| This dataset contains DFT calculations that were carried out in conjunction with experimental investigation of a cationic phenoxyimine yttrium complex as an isoprene polimerization catalyst. Calculations were performed using the Gaussian 09 D.01 suite of programs.Electronic structure calculations were performed at the DFT level using the B3PW91 functional. The Stuttgart-Cologne small-core quasi-relativistic pseudopotential ECP28MWB and its available basis set including up to the g function were used to describe yttrium. Similarly, silicon and phosphorus were represented by a Stuttgart-Dresden-Bonn pseudopotential along with the related basis set augmented by a d function of polarization (αd(P) = 0.387 and αd(Si) = 0.284). Other atoms were described by a polarized all-electron triple-ζ 6-311G(d,p) basis set. Bulk solvent effect of toluene or THF was simulated using the SMD continuum model. The Grimme empirical correction with the original D3 damping function was used to include the dispersion correction as a single-point calculation. Transition-state optimization was followed by frequency calculations to characterize the stationary point. Intrinsic reaction coordinate calculations were performed to confirm the connectivity of the transition states. Gibbs energies were estimated within the harmonic oscillator approximation and estimated at 298 K and 1 atm. | [
"C",
"H",
"N",
"O",
"Y",
"Al",
"Si",
"B",
"F"
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| 9 | 109 | 109 | 9,074 | 0 | 109 | 0 | 109 | 0 | 109 | -1,477.12264 | 111,211.556887 | 0 | 2023-12-05T14:23:25 | [
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| CC0-1.0 | {'source-publication': 'https://doi.org/10.1021/acs.organomet.2c00238', 'source-data': 'https://doi.org/10.1021/acs.organomet.2c00238.s001', 'other': None} | 10.60732/bd18acbe | 10319055862698810103366119583368553786591864085871658247051876922234845851386957268001859831167534258535090295267546323923241037562656430199735662827520792 | DS_y6bp7td4dle0_0 | Cationic_phenoxyimine_complexes_of_yttrium__Oswald-Verrieux-Breuil-Olivier-Bourbigou-Thuilliez-Vaultier-Taoufik-Perrin-Boisson__DS_y6bp7td4dle0_0 |
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| null | []
| null | null | null | -1,532.585792 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:44:12 | 7135591462056858327324786230496086126718197877615598725756312083249867511760180323625808241327822520673786054638498178646548258394664935541098130285884487 | PO_7135591462056858327324786 | {"dispersion": -0.22514322, "enthalpy": -1531.762364, "gibbs-energy": -1531.87861, "hash": "11899011975000194656446323966460462257783110103060887404043411411930620174500566692425866200524287511326307576636744651771753453523861609883024498178977154", "id": "MD_1189901197500019465644632"} | MD_1189901197500019465644632 | null | [
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| [
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| 2023-12-05T19:23:18 | 8343420194343760199889374654619172148122498561749880210976534624996003005934864599343575825341439520868611585693724619069665538363970492816108866244128990 | CO_8343420194343760199889374 | Cationic_phenoxyimine_complexes_of_yttrium | [
"Alexis D. Oswald",
"Ludmilla Verrieux",
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| 2023-12-05T19:23:18 | 996378664140452950314783396503014905189406971565772700538448522358738178351462241293523236322913438668650810391982169475947074094674706423620344748060943 | CO_9963786641404529503147833 | Cationic_phenoxyimine_complexes_of_yttrium | [
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"Julien Thuilliez",
"Florent Vaultier",
"Mostafa Taoufik",
"Lionel Perrin",
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| This dataset contains DFT calculations that were carried out in conjunction with experimental investigation of a cationic phenoxyimine yttrium complex as an isoprene polimerization catalyst. Calculations were performed using the Gaussian 09 D.01 suite of programs.Electronic structure calculations were performed at the DFT level using the B3PW91 functional. The Stuttgart-Cologne small-core quasi-relativistic pseudopotential ECP28MWB and its available basis set including up to the g function were used to describe yttrium. Similarly, silicon and phosphorus were represented by a Stuttgart-Dresden-Bonn pseudopotential along with the related basis set augmented by a d function of polarization (αd(P) = 0.387 and αd(Si) = 0.284). Other atoms were described by a polarized all-electron triple-ζ 6-311G(d,p) basis set. Bulk solvent effect of toluene or THF was simulated using the SMD continuum model. The Grimme empirical correction with the original D3 damping function was used to include the dispersion correction as a single-point calculation. Transition-state optimization was followed by frequency calculations to characterize the stationary point. Intrinsic reaction coordinate calculations were performed to confirm the connectivity of the transition states. Gibbs energies were estimated within the harmonic oscillator approximation and estimated at 298 K and 1 atm. | [
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| 9 | 109 | 109 | 9,074 | 0 | 109 | 0 | 109 | 0 | 109 | -1,477.12264 | 111,211.556887 | 0 | 2023-12-05T14:23:25 | [
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| 2023-12-05T19:23:18 | 4195472077742411476800946899968676539423755921653470364587951737520817503130018716751769824749564091344539228011984464568410626459051390320775237953033883 | CO_4195472077742411476800946 | Cationic_phenoxyimine_complexes_of_yttrium | [
"Alexis D. Oswald",
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"Julien Thuilliez",
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| This dataset contains DFT calculations that were carried out in conjunction with experimental investigation of a cationic phenoxyimine yttrium complex as an isoprene polimerization catalyst. Calculations were performed using the Gaussian 09 D.01 suite of programs.Electronic structure calculations were performed at the DFT level using the B3PW91 functional. The Stuttgart-Cologne small-core quasi-relativistic pseudopotential ECP28MWB and its available basis set including up to the g function were used to describe yttrium. Similarly, silicon and phosphorus were represented by a Stuttgart-Dresden-Bonn pseudopotential along with the related basis set augmented by a d function of polarization (αd(P) = 0.387 and αd(Si) = 0.284). Other atoms were described by a polarized all-electron triple-ζ 6-311G(d,p) basis set. Bulk solvent effect of toluene or THF was simulated using the SMD continuum model. The Grimme empirical correction with the original D3 damping function was used to include the dispersion correction as a single-point calculation. Transition-state optimization was followed by frequency calculations to characterize the stationary point. Intrinsic reaction coordinate calculations were performed to confirm the connectivity of the transition states. Gibbs energies were estimated within the harmonic oscillator approximation and estimated at 298 K and 1 atm. | [
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| 9 | 109 | 109 | 9,074 | 0 | 109 | 0 | 109 | 0 | 109 | -1,477.12264 | 111,211.556887 | 0 | 2023-12-05T14:23:25 | [
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C6H15Al | AlC6H15 | A15B6C | [
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| 2023-12-05T19:23:18 | 12862919071390362959466652993995046697030493061213620664569636318563420866692097743131474418220489937017236159480490076657932525703174372369983753983509047 | CO_1286291907139036295946665 | Cationic_phenoxyimine_complexes_of_yttrium | [
"Alexis D. Oswald",
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"Pierre-Alain R. Breuil",
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"Julien Thuilliez",
"Florent Vaultier",
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"Lionel Perrin",
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| This dataset contains DFT calculations that were carried out in conjunction with experimental investigation of a cationic phenoxyimine yttrium complex as an isoprene polimerization catalyst. Calculations were performed using the Gaussian 09 D.01 suite of programs.Electronic structure calculations were performed at the DFT level using the B3PW91 functional. The Stuttgart-Cologne small-core quasi-relativistic pseudopotential ECP28MWB and its available basis set including up to the g function were used to describe yttrium. Similarly, silicon and phosphorus were represented by a Stuttgart-Dresden-Bonn pseudopotential along with the related basis set augmented by a d function of polarization (αd(P) = 0.387 and αd(Si) = 0.284). Other atoms were described by a polarized all-electron triple-ζ 6-311G(d,p) basis set. Bulk solvent effect of toluene or THF was simulated using the SMD continuum model. The Grimme empirical correction with the original D3 damping function was used to include the dispersion correction as a single-point calculation. Transition-state optimization was followed by frequency calculations to characterize the stationary point. Intrinsic reaction coordinate calculations were performed to confirm the connectivity of the transition states. Gibbs energies were estimated within the harmonic oscillator approximation and estimated at 298 K and 1 atm. | [
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"Y",
"Al",
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"B",
"F"
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| 9 | 109 | 109 | 9,074 | 0 | 109 | 0 | 109 | 0 | 109 | -1,477.12264 | 111,211.556887 | 0 | 2023-12-05T14:23:25 | [
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C35H51NOY | C35H51NOY | A51B35CDE | [
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| 2023-12-05T19:23:18 | 3401119344827288285552706372000278324242131777756771677173235849216302472864527536905455163531775446609253021696978011883999782203656939423703384232781505 | CO_3401119344827288285552706 | Cationic_phenoxyimine_complexes_of_yttrium | [
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| 9 | 109 | 109 | 9,074 | 0 | 109 | 0 | 109 | 0 | 109 | -1,477.12264 | 111,211.556887 | 0 | 2023-12-05T14:23:25 | [
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| null | null | null | -1,532.546623 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:53:11 | 7387974770865313354955450567609904621371656105368281740024046309893936189488976373584034587058422995815970582111029604737153035541175538710166516427006985 | PO_7387974770865313354955450 | {"dispersion": -0.21769041, "enthalpy": -1531.726483, "gibbs-energy": -1531.845515, "hash": "6466597373511055250571848378314292145581846648142292965121036701673809993092481499641865684710434622981922069785277311208416589153106595962103143909419249", "id": "MD_6466597373511055250571848"} | MD_6466597373511055250571848 | null | [
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| 2023-12-05T19:23:18 | 4238258086710066587455345360310719335678011504427103442363484745744794905159412043460367129471784984227711847458404141849014433311350641379343155481765179 | CO_4238258086710066587455345 | Cationic_phenoxyimine_complexes_of_yttrium | [
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| This dataset contains DFT calculations that were carried out in conjunction with experimental investigation of a cationic phenoxyimine yttrium complex as an isoprene polimerization catalyst. Calculations were performed using the Gaussian 09 D.01 suite of programs.Electronic structure calculations were performed at the DFT level using the B3PW91 functional. The Stuttgart-Cologne small-core quasi-relativistic pseudopotential ECP28MWB and its available basis set including up to the g function were used to describe yttrium. Similarly, silicon and phosphorus were represented by a Stuttgart-Dresden-Bonn pseudopotential along with the related basis set augmented by a d function of polarization (αd(P) = 0.387 and αd(Si) = 0.284). Other atoms were described by a polarized all-electron triple-ζ 6-311G(d,p) basis set. Bulk solvent effect of toluene or THF was simulated using the SMD continuum model. The Grimme empirical correction with the original D3 damping function was used to include the dispersion correction as a single-point calculation. Transition-state optimization was followed by frequency calculations to characterize the stationary point. Intrinsic reaction coordinate calculations were performed to confirm the connectivity of the transition states. Gibbs energies were estimated within the harmonic oscillator approximation and estimated at 298 K and 1 atm. | [
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| 9 | 109 | 109 | 9,074 | 0 | 109 | 0 | 109 | 0 | 109 | -1,477.12264 | 111,211.556887 | 0 | 2023-12-05T14:23:25 | [
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| 2023-12-05T19:23:18 | 6905570749044507636827138118980528536226367006342040458332933911025251503955324650627348999342433546521773689871909943952219482962939317787805671073810527 | CO_6905570749044507636827138 | Cationic_phenoxyimine_complexes_of_yttrium | [
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| 2023-12-05T19:23:18 | 11017467750097839965824375007748807454959941506642544834388711045187976155223367046706259722541335030416668416057805076604076024749274600656508570672852277 | CO_1101746775009783996582437 | Cationic_phenoxyimine_complexes_of_yttrium | [
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| This dataset contains DFT calculations that were carried out in conjunction with experimental investigation of a cationic phenoxyimine yttrium complex as an isoprene polimerization catalyst. Calculations were performed using the Gaussian 09 D.01 suite of programs.Electronic structure calculations were performed at the DFT level using the B3PW91 functional. The Stuttgart-Cologne small-core quasi-relativistic pseudopotential ECP28MWB and its available basis set including up to the g function were used to describe yttrium. Similarly, silicon and phosphorus were represented by a Stuttgart-Dresden-Bonn pseudopotential along with the related basis set augmented by a d function of polarization (αd(P) = 0.387 and αd(Si) = 0.284). Other atoms were described by a polarized all-electron triple-ζ 6-311G(d,p) basis set. Bulk solvent effect of toluene or THF was simulated using the SMD continuum model. The Grimme empirical correction with the original D3 damping function was used to include the dispersion correction as a single-point calculation. Transition-state optimization was followed by frequency calculations to characterize the stationary point. Intrinsic reaction coordinate calculations were performed to confirm the connectivity of the transition states. Gibbs energies were estimated within the harmonic oscillator approximation and estimated at 298 K and 1 atm. | [
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| 2023-12-05T19:23:18 | 2810712687686238471673065984113953588851795397996799510563125620878075944295707687426211953287919829987032224967877001041434936313876581253729536412032787 | CO_2810712687686238471673065 | Cationic_phenoxyimine_complexes_of_yttrium | [
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]
| This dataset contains DFT calculations that were carried out in conjunction with experimental investigation of a cationic phenoxyimine yttrium complex as an isoprene polimerization catalyst. Calculations were performed using the Gaussian 09 D.01 suite of programs.Electronic structure calculations were performed at the DFT level using the B3PW91 functional. The Stuttgart-Cologne small-core quasi-relativistic pseudopotential ECP28MWB and its available basis set including up to the g function were used to describe yttrium. Similarly, silicon and phosphorus were represented by a Stuttgart-Dresden-Bonn pseudopotential along with the related basis set augmented by a d function of polarization (αd(P) = 0.387 and αd(Si) = 0.284). Other atoms were described by a polarized all-electron triple-ζ 6-311G(d,p) basis set. Bulk solvent effect of toluene or THF was simulated using the SMD continuum model. The Grimme empirical correction with the original D3 damping function was used to include the dispersion correction as a single-point calculation. Transition-state optimization was followed by frequency calculations to characterize the stationary point. Intrinsic reaction coordinate calculations were performed to confirm the connectivity of the transition states. Gibbs energies were estimated within the harmonic oscillator approximation and estimated at 298 K and 1 atm. | [
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C4H6 | C2H3 | A3B2 | [
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| 2023-12-05T19:23:18 | 11447902685477406927858845241026181827551295775055781779730668829554916845345823095907583704816359504409519645152983883367763347659773126135747648902484545 | CO_1144790268547740692785884 | Cationic_phenoxyimine_complexes_of_yttrium | [
"Alexis D. Oswald",
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"Florent Vaultier",
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| This dataset contains DFT calculations that were carried out in conjunction with experimental investigation of a cationic phenoxyimine yttrium complex as an isoprene polimerization catalyst. Calculations were performed using the Gaussian 09 D.01 suite of programs.Electronic structure calculations were performed at the DFT level using the B3PW91 functional. The Stuttgart-Cologne small-core quasi-relativistic pseudopotential ECP28MWB and its available basis set including up to the g function were used to describe yttrium. Similarly, silicon and phosphorus were represented by a Stuttgart-Dresden-Bonn pseudopotential along with the related basis set augmented by a d function of polarization (αd(P) = 0.387 and αd(Si) = 0.284). Other atoms were described by a polarized all-electron triple-ζ 6-311G(d,p) basis set. Bulk solvent effect of toluene or THF was simulated using the SMD continuum model. The Grimme empirical correction with the original D3 damping function was used to include the dispersion correction as a single-point calculation. Transition-state optimization was followed by frequency calculations to characterize the stationary point. Intrinsic reaction coordinate calculations were performed to confirm the connectivity of the transition states. Gibbs energies were estimated within the harmonic oscillator approximation and estimated at 298 K and 1 atm. | [
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"Y",
"Al",
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"B",
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| 9 | 109 | 109 | 9,074 | 0 | 109 | 0 | 109 | 0 | 109 | -1,477.12264 | 111,211.556887 | 0 | 2023-12-05T14:23:25 | [
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C11H23Al | AlC11H23 | A23B11C | [
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| 0 | 6515998026798847064711660439707427730809665112113438368096234330605217977067547124112927303516127606653655287851279793027104919159911849126642698375385155 | 1 | Gaussian 09 | DFT-B3PW91+D3(BJ) | null | []
| null | []
| null | null | null | -675.397963 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:08:20 | 278470111849036724755003228759245746196627343773576331621469665471216845308700511796141656471494419369838936246620933297932040110717394092345093927228765 | PO_2784701118490367247550032 | {"dispersion": -0.05837753, "enthalpy": -675.067752, "gibbs-energy": -675.133716, "hash": "5742428726984011432710126485340274169304613297565964189512353981331840383890360362039441906978913319278396991358466131507915266750848906535480291390657465", "id": "MD_5742428726984011432710126"} | MD_5742428726984011432710126 | null | [
"cationic_phenoxyimine_complexes_yttrium__AlEt2(syn-allyl)"
]
| [
"DS_y6bp7td4dle0_0"
]
| 2023-12-05T19:23:18 | 4866148544245623768234984259334654826350330419921379768848446504307087799226272676714635510209687508729501169372409200302119770755436357937671344273550338 | CO_4866148544245623768234984 | Cationic_phenoxyimine_complexes_of_yttrium | [
"Alexis D. Oswald",
"Ludmilla Verrieux",
"Pierre-Alain R. Breuil",
"Hélène Olivier-Bourbigou",
"Julien Thuilliez",
"Florent Vaultier",
"Mostafa Taoufik",
"Lionel Perrin",
"Christophe Boisson"
]
| This dataset contains DFT calculations that were carried out in conjunction with experimental investigation of a cationic phenoxyimine yttrium complex as an isoprene polimerization catalyst. Calculations were performed using the Gaussian 09 D.01 suite of programs.Electronic structure calculations were performed at the DFT level using the B3PW91 functional. The Stuttgart-Cologne small-core quasi-relativistic pseudopotential ECP28MWB and its available basis set including up to the g function were used to describe yttrium. Similarly, silicon and phosphorus were represented by a Stuttgart-Dresden-Bonn pseudopotential along with the related basis set augmented by a d function of polarization (αd(P) = 0.387 and αd(Si) = 0.284). Other atoms were described by a polarized all-electron triple-ζ 6-311G(d,p) basis set. Bulk solvent effect of toluene or THF was simulated using the SMD continuum model. The Grimme empirical correction with the original D3 damping function was used to include the dispersion correction as a single-point calculation. Transition-state optimization was followed by frequency calculations to characterize the stationary point. Intrinsic reaction coordinate calculations were performed to confirm the connectivity of the transition states. Gibbs energies were estimated within the harmonic oscillator approximation and estimated at 298 K and 1 atm. | [
"C",
"H",
"N",
"O",
"Y",
"Al",
"Si",
"B",
"F"
]
| 9 | 109 | 109 | 9,074 | 0 | 109 | 0 | 109 | 0 | 109 | -1,477.12264 | 111,211.556887 | 0 | 2023-12-05T14:23:25 | [
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| CC0-1.0 | {'source-publication': 'https://doi.org/10.1021/acs.organomet.2c00238', 'source-data': 'https://doi.org/10.1021/acs.organomet.2c00238.s001', 'other': None} | 10.60732/bd18acbe | 10319055862698810103366119583368553786591864085871658247051876922234845851386957268001859831167534258535090295267546323923241037562656430199735662827520792 | DS_y6bp7td4dle0_0 | Cationic_phenoxyimine_complexes_of_yttrium__Oswald-Verrieux-Breuil-Olivier-Bourbigou-Thuilliez-Vaultier-Taoufik-Perrin-Boisson__DS_y6bp7td4dle0_0 |
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Dataset
Cationic phenoxyimine complexes of yttrium
Description
This dataset contains DFT calculations that were carried out in conjunction with experimental investigation of a cationic phenoxyimine yttrium complex as an isoprene polimerization catalyst. Calculations were performed using the Gaussian 09 D.01 suite of programs.Electronic structure calculations were performed at the DFT level using the B3PW91 functional. The Stuttgart-Cologne small-core quasi-relativistic pseudopotential ECP28MWB and its available basis set including up to the g function were used to describe yttrium. Similarly, silicon and phosphorus were represented by a Stuttgart-Dresden-Bonn pseudopotential along with the related basis set augmented by a d function of polarization (αd(P) = 0.387 and αd(Si) = 0.284). Other atoms were described by a polarized all-electron triple-ζ 6-311G(d,p) basis set. Bulk solvent effect of toluene or THF was simulated using the SMD continuum model. The Grimme empirical correction with the original D3 damping function was used to include the dispersion correction as a single-point calculation. Transition-state optimization was followed by frequency calculations to characterize the stationary point. Intrinsic reaction coordinate calculations were performed to confirm the connectivity of the transition states. Gibbs energies were estimated within the harmonic oscillator approximation and estimated at 298 K and 1 atm.
Additional details stored in dataset columns prepended with "dataset_".
Dataset authors
Alexis D. Oswald, Ludmilla Verrieux, Pierre-Alain R. Breuil, Hélène Olivier-Bourbigou, Julien Thuilliez, Florent Vaultier, Mostafa Taoufik, Lionel Perrin, Christophe Boisson
Publication
https://doi.org/10.1021/acs.organomet.2c00238
Original data link
https://doi.org/10.1021/acs.organomet.2c00238.s001
License
CC0-1.0
Number of unique molecular configurations
109
Number of atoms
9074
Elements included
C, H, N, O, Y, Al, Si, B, F
Properties included
energy, atomic forces, cauchy stress
Cite this dataset
Oswald, A. D., Verrieux, L., Breuil, P. R., Olivier-Bourbigou, H., Thuilliez, J., Vaultier, F., Taoufik, M., Perrin, L., and Boisson, C. Cationic phenoxyimine complexes of yttrium. ColabFit, 2023. https://doi.org/10.60732/bd18acbe
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