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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
9-Jan-2024 | Cat3 | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | GEN | -2013.2657503; Eh | ||||
9-Jan-2024 | Cat5 | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | GEN | -1944.6309766; Eh | ||||
12-Aug-2023 | IM1 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UwB97XD | DEF2SVP | -1831.52621388; Eh | ||||
12-Aug-2023 | IM2 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UwB97XD | DEF2SVP | -1870.83767693; Eh | ||||
12-Aug-2023 | IM3 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UwB97XD | DEF2SVP | -1754.20140093; Eh | ||||
12-Aug-2023 | SF5_Radical | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UwB97XD | DEF2SVP | -896.585999305; Eh | ||||
14-Sep-2023 | /Scaling_factors OH_(opt-freq)_-_wB97X-D_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | 6-311++G(2D,2P) | -75.7362669130; Eh | ||||
28-Mar-2024 | /benchmark P1_wb97xd | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | 6-31G(D,P) | -772.587603761; Eh | ||||
28-Mar-2024 | /benchmark R_wb97xd | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | 6-31G(D,P) | -772.540704591; Eh |
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