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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Aug-2020 | Mn_N-SiCo3-Evac-b3lyp-hs-pcmbb-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point TS | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7537.08812774; Eh | |||
 | 10-Aug-2020 | SiCo4-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 | -7653.30237682; Eh | |||
 | 10-Aug-2020 | Mn_N-SiCo3-Eooh-b3lyp-hs-pcmbb-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point TS | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7688.02684117; 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 | Ru_N-AlCo3-Evac-b3lyp-hs-pcmbb-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point TS | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7433.01794453; Eh | |||
 | 10-Aug-2020 | Ni_N-PCo3-Eoh-b3lyp-ls-pcmbb-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point TS | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7781.50034644; Eh | |||
 | 10-Aug-2020 | Ni_N-PCo3-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 | -7780.82323235; Eh | |||
 | 10-Aug-2020 | Ni_N-PCo3-Evac-b3lyp-hs-pcmbb-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point TS | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7705.74379469; 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 |
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