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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Aug-2020 | Fe_N-AlCo3-EohIV-b3lyp-ls-pcm_fromSibb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7538.35481434; Eh | |||
 | 10-Aug-2020 | GeCo4-Eoh-b3lyp-ls-pcmbb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -11224.2975612; Eh | |||
 | 10-Aug-2020 | GeCo4-Eo-b3lyp-ls-pcmb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -11223.6237092; 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 | Fe_N-AlCo3-EohIV-b3lyp-hs-pcmbb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7538.34159228; Eh | |||
 | 10-Aug-2020 | Fe_N-AlCo3-Eooh-b3lyp-hs-pcmbb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7613.63167420; Eh | |||
 | 10-Aug-2020 | GeCo4-Eo-b3lyp-ls-pcmb-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point TS | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -11223.6237092; Eh | |||
 | 3-May-2019 | b3lyp-Ru-2-H2O-III-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -1877.59152185; Eh | |||
 | 10-Aug-2020 | Fe_N-AlCo3-Evac-b3lyp-hs-pcmbb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7462.67548128; Eh |
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