Browsing by Author Kiriakidi, Sofia
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
9-Jan-2024 | 1 | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | GEN | -1107.6771966; Eh | ||||
9-Jan-2024 | 1 | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31+G(D,P) GEN | -1107.7055734; Eh | ||||
4-Jul-2023 | 1-red-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1139.9151862; Eh | ||||
20-Jan-2023 | 1-red-t | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1139.9266952; Eh | ||||
16-Jan-2023 | 1-red-t | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1139.9266952; Eh | ||||
4-Jul-2023 | 1-red-t | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1139.9266952; Eh | ||||
4-Jul-2023 | 1-red-t | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3PW91 | DEF2TZVPP | -1140.455518; Eh | ||||
4-Jul-2023 | 1-red-t-no-water | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1063.5619816; Eh | ||||
20-Jan-2023 | 1-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1138.7508447; Eh | ||||
16-Jan-2023 | 1-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1138.7508447; Eh | ||||
4-Jul-2023 | 1-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1138.7508447; Eh | ||||
4-Jul-2023 | 1-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3PW91 | DEF2TZVPP | -1139.2790005; Eh | ||||
4-Jul-2023 | 1-t | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1138.6442239; Eh | ||||
20-Jan-2023 | 10-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -362.3730327; Eh | ||||
16-Jan-2023 | 10-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -362.3730327; Eh | ||||
4-Jul-2023 | 10-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3PW91 | DEF2TZVPP | -362.7742911; Eh | ||||
4-Jul-2023 | 10-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -362.3730327; Eh | ||||
20-Jan-2023 | 11-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1502.3273807; Eh | ||||
16-Jan-2023 | 11-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1502.3273807; Eh | ||||
4-Jul-2023 | 11-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3PW91 | DEF2TZVPP | -1503.2491454; Eh |