Search
Add filters:
Use filters to refine the search results.
Item hits:
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
10-Aug-2020 | Fe_N-AlCo3-Eo-b3lyp-hs-pcmbb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7537.82925161; Eh | ||||
10-Aug-2020 | Fe_N-AlCo3-EoV-b3lyp-hs-pcmbb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7537.67369557; Eh | ||||
10-Aug-2020 | Fe_N-AlCo3-EoV-b3lyp-hs-pcm_mul13b | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7537.67364069; Eh | ||||
10-Aug-2020 | Mn_N-PCo3-Eooh-b3lyp-hs-pcmb-freq-forward_2e-1bb-freq-retry | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7791.34525498; Eh | ||||
10-Aug-2020 | Mn_N-PCo3-Eo-b3lyp-ls-pcmbb-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7715.54898232; Eh | ||||
10-Aug-2020 | Mn_N-PCo3-Eo-b3lyp-ls-pcmbb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7715.54898232; Eh | ||||
10-Aug-2020 | Mn_N-PCo3-EoohIV-b3lyp-hs-pcmbb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7791.17172686; Eh | ||||
10-Aug-2020 | MnIII_N-PCo3_fromSi-EohIV-b3lyp-hs-pcmbb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7716.03947421; Eh | ||||
10-Aug-2020 | Eooh_Ru_N-Al-b3lyp-ls-pcmbb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7583.92150041; Eh | ||||
10-Aug-2020 | Mn_N-PCo3-Evac-b3lyp-hs-pcmbb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7640.41557947; Eh |
Results 951-960 of 968 (Search time: 0.003 seconds).