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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-Eoh-b3lyp-hs-pcmbb-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7612.89645144; Eh | |||
 | 10-Aug-2020 | Fe_N-PCo3-Eo-b3lyp-hs-pcmbbb-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7735.03652116; Eh | |||
 | 10-Aug-2020 | Mn_N-SiCo3-Evac-b3lyp-hs-pcmbb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7537.08812774; Eh | |||
 | 10-Aug-2020 | FePCo3-EvacIII-b3lyp-hs-pcmbb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7659.73326018; Eh | |||
 | 10-Aug-2020 | FePCo3-Evac-b3lyp-hs-pcmb-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7659.89844442; Eh | |||
 | 10-Aug-2020 | FePCo3-Evac-b3lyp-hs-pcmb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7659.89844442; Eh | |||
 | 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 | Mn_N-SiCo3-Eoh-b3lyp-hs-pcmbb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7612.89645144; Eh | |||
 | 10-Aug-2020 | Fe_nnLS-PCo4-Eo-b3lyp-ls-pcm | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7735.02558346; Eh | |||
 | 10-Aug-2020 | Fe_nnHS-PCo4-Eo-b3lyp-ls-pcmb-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7734.99462620; Eh |
Results 11-20 of 120 (Search time: 0.002 seconds).