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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
2-Jan-2023 | /L2_PARA S9_L2_PARA_LS_FREQ | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UBLYP | DEF2TZVP | -2844.62055097; Eh | ||||
2-Jan-2023 | /L2_PARA S8_L2_PARA_LS_FREQ | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UBLYP | DEF2TZVP | -2771.27234557; Eh | ||||
2-Jan-2023 | /L2_PARA S9_L2_PARA_HS_FREQ | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UBLYP | DEF2TZVP | -2844.61112615; Eh | ||||
2-Jan-2023 | /L2_PARA S8_L2_PARA_HS_FREQ | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UBLYP | DEF2TZVP | -2771.26601098; Eh | ||||
27-Sep-2021 | SCO_B3LYPSTAR_S12_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UBLYP | DEF2TZVP | -4062.50469385; 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_S14_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UBLYP | DEF2TZVP | -3445.19540294; Eh | ||||
27-Sep-2021 | SCO_B3LYPSTAR_S13_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UBLYP | DEF2TZVP | -2661.20234955; Eh |
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