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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 9-Jan-2024 | ts-45 | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | GEN | -2363.0985291; Eh | |||
 | 9-Jan-2024 | 6 | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | GEN | -2726.9594278; Eh | |||
 | 9-Jan-2024 | 4 | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | GEN | -2363.10844871; Eh | |||
 | 9-Jan-2024 | 5 | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | GEN | -2363.11116346; Eh | |||
 | 9-Jan-2024 | 3prime_catalyst | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GEN | -2727.00428422; Eh | |||
 | 9-Jan-2024 | ts-9-3aprimeprime | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | GEN | -2726.91957656; Eh | |||
 | 9-Jan-2024 | ts-89 | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | GEN | -2726.9429018; Eh | |||
 | 9-Jan-2024 | 3_catalyst | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | GEN | -2726.9879612; Eh | |||
 | 9-Jan-2024 | 3primeprime | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | GEN | -1471.5861066; 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 |
Results 41-50 of 61 (Search time: 0.001 seconds).
Discover
Calculation type