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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_TPSSh_S12_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -4077.70787716; Eh | ||||
27-Sep-2021 | SCO_TPSSh_S14_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | GENECP | -3460.51818391; Eh | ||||
27-Sep-2021 | SCO_TPSSh_S15_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -2902.60837006; Eh | ||||
27-Sep-2021 | SCO_TPSSh_S14_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | GENECP | -3460.54016983; Eh | ||||
27-Sep-2021 | SCO_TPSSh_S13_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -2673.47021856; Eh | ||||
27-Sep-2021 | SCO_TPSSh_S13_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -2673.45201021; Eh | ||||
27-Sep-2021 | SCO_TPSSh_S15_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -2902.62717335; Eh | ||||
27-Sep-2021 | SCO_B3LYPSTAR_S9_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UBLYP | DEF2TZVP | -3100.90138196; Eh | ||||
27-Sep-2021 | SCO_B3LYPSTAR_S7_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UBLYP | DEF2TZVP | -5100.70158600; Eh | ||||
27-Sep-2021 | SCO_B3LYPSTAR_S9_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UBLYP | DEF2TZVP | -3100.89427510; Eh |
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