Search
Add filters:
Use filters to refine the search results.
Item hits:
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
20-Jan-2023 | 2-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1525.8646841; Eh | ||||
20-Jan-2023 | pinacol | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -387.0959159; Eh | ||||
20-Jan-2023 | 1-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1138.7508447; Eh | ||||
20-Jan-2023 | ts-89-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1501.0723776; Eh | ||||
20-Jan-2023 | nitrene | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -285.9761732; Eh | ||||
20-Jan-2023 | water | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -76.3355833; Eh | ||||
21-Jan-2023 | nitrene_triplet | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -285.9907777; Eh | ||||
11-May-2023 | trans-7-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1576.242033; Eh | ||||
14-Mar-2023 | ts-23-prw-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1602.1939179; Eh | ||||
14-Mar-2023 | ts-23-pr-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1912.9579495; Eh |
Results 21-30 of 36 (Search time: 0.001 seconds).