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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_TPSSh_S7_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -5117.47954860; Eh | ||||
27-Sep-2021 | SCO_TPSSh_S7_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -5117.49938039; Eh | ||||
27-Sep-2021 | SCO_TPSSh_S6_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -3114.21836333; Eh | ||||
27-Sep-2021 | SCO_TPSSh_S5_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -2709.08460125; Eh | ||||
27-Sep-2021 | SCO_TPSSh_S5_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -2709.10197098; Eh | ||||
27-Sep-2021 | SCO_TPSSh_S6_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UTPSSh | DEF2TZVP | -3114.23741807; Eh | ||||
27-Sep-2021 | SCO_TPSSh_S8_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -2791.25755719; Eh |
Results 141-150 of 240 (Search time: 0.002 seconds).