Browsing by Subject Heterogeneous catalysis
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Sep-2023 | (3,2,0)_1 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -1320.05266896; eV | |||
 | 26-Sep-2023 | (3,2,3)_1 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -1315.07703400; eV | |||
 | 26-Sep-2023 | (3,3,1)_1 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -1220.72392887; eV | |||
 | 26-Sep-2023 | (3,3,1)_2 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -1317.05484998; eV | |||
 | 10-Aug-2020 | AlCo4-Eo-b3lyp-ls-pcmbb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7559.41292529; Eh | |||
 | 10-Aug-2020 | AlCo4-Eo-b3lyp-ls-pcmbb-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point TS | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7559.41292529; Eh | |||
 | 10-Aug-2020 | AlCo4-Eoh-b3lyp-ls-pcmbb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7560.08706500; Eh | |||
 | 10-Aug-2020 | AlCo4-Eoh-b3lyp-ls-pcmbb-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7560.08706499; Eh | |||
 | 10-Aug-2020 | AlCo4-Eooh-b3lyp-ls-pcmbb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7635.22507119; Eh | |||
 | 10-Aug-2020 | AlCo4-Eooh-b3lyp-ls-pcmbb-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7635.22507119; Eh | |||
 | 10-Aug-2020 | AlCo4-Evac-b3lyp-hs-pcmbb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7484.30149916; Eh | |||
 | 10-Aug-2020 | AlCo4-Evac-b3lyp-hs-pcmbb-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7484.30149916; Eh | |||
 | 17-Oct-2022 | beta-alkyl_transfer_step | Mason, Alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-311G** GENECP | -442.097979525; Eh | |||
 | 20-Feb-2024 | bulk | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 13 2022 15:04:24) complex | Geometry optimization | DFT | - | -11.29126336; eV | |||
| 20-Feb-2024 | bulk | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 16 2019 13:11:09) complex | Geometry optimization | DFT | - | -396.06614683; eV | |||
 | 26-Sep-2023 | bulk | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 11 2019 12:07:05) complex | Geometry optimization | DFT | - | -196.67143442; eV | |||
 | 10-Aug-2020 | Cr_N-AlCo3-EohIV-b3lyp-ls-pcmbb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7501.27039492; Eh | |||
 | 10-Aug-2020 | Cr_N-AlCo3-EoohIV-b3lyp-hs-pcm_restartbb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7576.40465713; Eh | |||
 | 10-Aug-2020 | Cr_N-AlCo3-EoV-b3lyp-ls-pcm_fromPbb-b_3e-1bb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7500.61479571; Eh | |||
 | 10-Aug-2020 | Cr_N-AlCo3-EvacIII-b3lyp-hs-pcmbb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7425.48019767; Eh |