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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_S13_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVP | -2673.37900374; Eh | |||
| 27-Sep-2021 | SCO_B3LYP_S10_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVP | -2719.13106035; Eh | |||
| 27-Sep-2021 | SCO_B3LYP_S10_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVP | -2719.13203843; 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_S6_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVP | -3114.14138391; Eh | |||
| 27-Sep-2021 | SCO_B3LYP_S5_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVP | -2709.01959956; Eh | |||
| 27-Sep-2021 | SCO_B3LYP_S8_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVP | -2791.18325126; Eh | |||
| 27-Sep-2021 | SCO_B3LYP_S8_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVP | -2791.18183607; Eh | |||
| 27-Sep-2021 | SCO_B3LYP_S5_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVP | -2709.02048842; Eh | |||
 | 10-Aug-2020 | Ru_N-AlCo3-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 | -7508.90080082; Eh |
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