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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_SO_LowSpin_3_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UBLYP | DEF2TZVP | -2736.83591602; Eh | ||||
27-Sep-2021 | SCO_SO_LowSpin_2_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UBLYP | DEF2TZVP | -1969.26365308; Eh | ||||
27-Sep-2021 | SCO_SO_LowSpin_2_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UBLYP | DEF2TZVP | -1969.29052411; Eh | ||||
27-Sep-2021 | SCO_SO_LowSpin_1_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UBLYP | DEF2TZVP | -1814.71200351; Eh | ||||
27-Sep-2021 | SCO_SO_LowSpin_1_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UBLYP | DEF2TZVP | -1814.76645250; Eh | ||||
27-Sep-2021 | SCO_OLYP_S18_HS_OLD | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UOLYP | DEF2TZVP | -2831.88853307; Eh | ||||
27-Sep-2021 | SCO_OLYP_S14_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UOLYP | DEF2TZVP | -3460.85865994; Eh | ||||
27-Sep-2021 | SCO_OLYP_S17_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UOLYP | DEF2TZVP | -2444.38862384; Eh | ||||
27-Sep-2021 | SCO_OLYP_S16_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UOLYP | DEF2TZVP | -2642.17432260; Eh | ||||
27-Sep-2021 | SCO_OLYP_S17_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UOLYP | DEF2TZVP | -2444.38628989; Eh |
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