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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
10-Aug-2020 | GeCo4-Eooh-b3lyp-ls-pcmb-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -11299.4347877; Eh | ||||
10-Aug-2020 | GeCo4-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 | -11224.2975612; Eh | ||||
10-Aug-2020 | Fe_N-AlCo3-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 | -7462.67548128; Eh | ||||
10-Aug-2020 | GeCo4-Evac-b3lyp-hs-pcmb-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -11148.5195613; Eh | ||||
10-Aug-2020 | Ni_N-PCo3-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 | -7856.63374354; Eh | ||||
10-Aug-2020 | Fe_N-PCo3-Eoh-b3lyp-hs-pcmbb-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7735.70643949; Eh | ||||
10-Aug-2020 | FePCo3-Evac-b3lyp-hs-pcmb-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7659.89844442; Eh | ||||
10-Aug-2020 | PCo4-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 | -7832.43197327; Eh | ||||
10-Aug-2020 | Mn_N-SiCo3-Eo-b3lyp-hs-pcmbb-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7612.22740804; Eh | ||||
10-Aug-2020 | Mn_N-SiCo3-Eoh-b3lyp-hs-pcmbb-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7612.89645144; Eh |
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