Browsing by Author Kiriakidi, Sofia
Showing results 21 to 40 of 260
< previous
next >
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 4-Jul-2023 | 11-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1502.3273807; Eh | |||
 | 4-Jul-2023 | 11-s-nowater | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1425.944343; Eh | |||
 | 4-Jul-2023 | 11-t | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | - | DEF2SVP | -1502.31017740; Eh | |||
 | 4-Jul-2023 | 12-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3PW91 | DEF2TZVPP | -1503.2876661; Eh | |||
 | 4-Jul-2023 | 12-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1502.3576128; Eh | |||
 | 4-Jul-2023 | 13-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1502.3707423; Eh | |||
 | 4-Jul-2023 | 13-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1502.3707423; Eh | |||
 | 18-Apr-2024 | 1a | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UM06 | DEF2SVPP | -3130.2531008; Eh | |||
 | 18-Apr-2024 | 1a- | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UM06 | DEF2SVPP | -3129.7387816; Eh | |||
 | 9-Jan-2024 | 2 | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | GEN | -363.8378393; Eh | |||
 | 9-Jan-2024 | 2 | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | GEN | -363.851253208; Eh | |||
 | 20-Jan-2023 | 2-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1525.8646841; Eh | |||
 | 16-Jan-2023 | 2-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1525.8646841; Eh | |||
 | 4-Jul-2023 | 2-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1525.8646841; Eh | |||
 | 4-Jul-2023 | 2-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3PW91 | DEF2TZVPP | -1526.8210348; Eh | |||
 | 4-Jul-2023 | 2-s-Clout | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1525.8666326; Eh | |||
 | 4-Jul-2023 | 2-t | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1525.7606306; Eh | |||
 | 9-Jan-2024 | 3 | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | GEN | -1471.5790158; Eh | |||
 | 9-Jan-2024 | 3 | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31+G(D,P) GEN | -1471.6172483; Eh | |||
 | 20-Jan-2023 | 3-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1525.861986; Eh |