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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Sep-2021 | SCO_B3LYP_S2_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVP | -4399.08958838; Eh | |||
 | 12-May-2022 | PMe3-opt-benzene | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2620.52251722; Eh | |||
 | 12-May-2022 | CO-opt-benzene-nmr | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2272.752554; 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_S11_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVP | -8013.55697238; Eh | |||
| 27-Sep-2021 | SCO_B3LYP_S7_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVP | -5117.50637882; Eh | |||
| 27-Sep-2021 | SCO_B3LYP_S7_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UB3LYP | DEF2TZVP | -5117.50524376; Eh | |||
| 27-Sep-2021 | SCO_B3LYP_S9_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVP | -3114.54441587; Eh |
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