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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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-34-pr-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UB3PW91 | DEF2SVP | -1912.96207575; Eh | |||
 | 14-Mar-2023 | ts-34-prw-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UB3PW91 | DEF2SVP | -1602.20520272; Eh | |||
 | 14-Mar-2023 | ts-23-pr-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1912.9579495; Eh | |||
 | 28-Apr-2023 | ts-to-hx-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1501.0919667; Eh | |||
 | 28-Apr-2023 | ts-to-int-t | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1501.0595943; Eh | |||
 | 28-Apr-2023 | hydroxylamine-complexed | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1501.134566; Eh | |||
 | 28-Apr-2023 | intermediate-t | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1501.0913618; Eh | |||
 | 28-Apr-2023 | 9-t | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1501.114621; Eh |
Results 31-40 of 41 (Search time: 0.001 seconds).
Discover
Calculation type
Method
- 41 UB3PW91