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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 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 | |||
![]() | 28-Aug-2021 | Ru_3a1_9_O5 | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) | -1595.53769752; Eh | |||
![]() | 28-Aug-2021 | Ru_31a_13_oh4_LSb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) | -1879.22337971; Eh | |||
![]() | 28-Aug-2021 | Co_31a_23_O5_LS_fromHS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) | - | |||
![]() | 28-Aug-2021 | Cr_pbp_3_VAC_HS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) | -1624.15839445; Eh | |||
![]() | 18-Mar-2019 | Adduct_TBD | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | 6-31+G** | -2044.23602411; Eh | |||
![]() | 28-Aug-2021 | Cr_32a_35_O5b | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | - | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) | -1313.24943609; Eh | |||
![]() | 28-Aug-2021 | Mn_31a_24_O5 | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) | -1358.90393825; Eh | |||
![]() | 27-Sep-2021 | SCO_B3LYP_S2_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVP | -4399.07987151; Eh |
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