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 | 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 | 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-EoV-b3lyp-pcmbb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7715.36689151; Eh | ||||
10-Aug-2020 | Mn_N-PCo3-EvacIII-b3lyp-hs-pcmbb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7640.25557261; Eh | ||||
10-Aug-2020 | Mn_N-PCo3-Eoh-b3lyp-hs-pcm-disp-fbb-disp-fbb-freq-forward_4e-1bb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7716.21519487; Eh | ||||
25-Feb-2021 | //b3lyp_molsimps Ru_oct_desorbed_5_//b3lyp_molsimps/Ru_oct_desorbed_5_ OOH//b3lyp_molsimps/Ru_oct_desorbed_5_/OOH LS Ru_oct_desorbed_5_OOH_LSb3lyp | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1766.5940952; Eh | ||||
25-Feb-2021 | //b3lyp_molsimps Ru_oct_desorbed_3_//b3lyp_molsimps/Ru_oct_desorbed_3_ OH//b3lyp_molsimps/Ru_oct_desorbed_3_/OH LS Ru_oct_desorbed_3_OH_LSb3lyp | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1707.4679672; Eh |
Results 1-10 of 439 (Search time: 0.003 seconds).