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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
21-Dec-2023 | Cu-2 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UM06L | SDD 6-31G(D,P) GEN | -7040.03801439; Eh | ||||
21-Dec-2023 | Cu-4 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UM06L | SDD 6-31G(D,P) GEN | -7040.03466139; Eh | ||||
21-Dec-2023 | Cu-3 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UM06L | SDD 6-31G(D,P) GEN | -7040.04150690; Eh | ||||
14-Sep-2023 | /Scaling_factors OH_(opt-freq)_-_M06-L_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UM06L | 6-311++G(2D,2P) | -75.7496079686; Eh | ||||
21-Apr-2024 | 1triplet | von Wolff, Niklas | Gaussian; 16; AM64L-G16RevC.01 | Geometry optimization Minimum | UM06L | DEF2SVP DEF2SVP/W06 | -1862.13349718; Eh |
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