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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_S11_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UTPSSh | DEF2TZVP | -8013.42650283; 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_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_S18_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -2832.36173103; Eh | ||||
27-Sep-2021 | SCO_B3LYPSTAR_S12_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UBLYP | DEF2TZVP | -4062.51147847; Eh | ||||
27-Sep-2021 | SCO_B3LYPSTAR_S11_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UBLYP | DEF2TZVP | -7991.12412895; Eh | ||||
27-Sep-2021 | SCO_B3LYPSTAR_S11_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UBLYP | DEF2TZVP | -7991.13630926; 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_S8_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UBLYP | DEF2TZVP | -2778.23397487; Eh |
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