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-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-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-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 | |||
 | 1-Jul-2019 | /dispersion/Ni_17/Eooh dispersion_Ni-17-OOH | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | - | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) | - | |||
 | 1-Jul-2019 | /dispersion/Ni_17/Eoh dispersion_Ni-17-OH-freq | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -2381.2899926; Eh |
Results 1-10 of 968 (Search time: 0.003 seconds).
Discover
Subject