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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 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 | |||
![]() | 10-Aug-2020 | Fe_nn-PCo4-Evac-b3lyp-hsall-pcmbb-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7659.89524664; Eh | |||
![]() | 10-Aug-2020 | Fe_nnHS-PCo4-Eoh-b3lyp-ls-pcmb-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7735.66754714; Eh | |||
![]() | 10-Aug-2020 | SiCo4-Evac-b3lyp-hs-pcm-disp-bbb-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7578.19824197; Eh | |||
![]() | 10-Aug-2020 | SiCo4-Eooh-b3lyp-ls-pcmb-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7729.11226714; Eh | |||
![]() | 10-Aug-2020 | SiCo4-Eoh-b3lyp-ls-pcmbb-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7653.97569402; Eh | |||
![]() | 27-Sep-2021 | SCO_B3LYP_S2_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVP | -4399.07987151; Eh | |||
![]() | 27-Sep-2021 | SCO_B3LYP_S1_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVP | -3158.38613895; Eh | |||
![]() | 27-Sep-2021 | SCO_B3LYP_S1_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVP | -3158.38921677; Eh | |||
![]() | 27-Sep-2021 | SCO_B3LYP_S2_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVP | -4399.08958838; Eh |
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