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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_OPBE_S7_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UOPBE | DEF2TZVP | -5117.69303147; Eh | ||||
27-Sep-2021 | SCO_OPBE_S6_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UOPBE | DEF2TZVP | -3113.63217183; Eh | ||||
27-Sep-2021 | SCO_OPBE_S6_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UOPBE | DEF2TZVP | -3113.63476982; Eh | ||||
27-Sep-2021 | SCO_OPBE_S7_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UOPBE | DEF2TZVP | -5117.69640781; Eh | ||||
27-Sep-2021 | SCO_OPBE_S5_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UOPBE | DEF2TZVP | -2708.55564325; Eh | ||||
27-Sep-2021 | SCO_OPBE_S3_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UOPBE | DEF2TZVP | -2865.88806070; Eh | ||||
27-Sep-2021 | SCO_OPBE_S4_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UOPBE | DEF2TZVP | -2718.66204830; Eh | ||||
27-Sep-2021 | SCO_OPBE_S4_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UOPBE | DEF2TZVP | -2718.65948621; Eh | ||||
27-Sep-2021 | SCO_OPBE_S5_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UOPBE | DEF2TZVP | -2708.55571288; Eh | ||||
27-Sep-2021 | SCO_OPBE_S18_HS_OLD | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UOPBE | DEF2TZVP | -2831.71009438; Eh |
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