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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Sep-2020 | Mossbauer-Fe(Lcyc)(MeCN)2-quartet | Fondevila, Adiran J. De Aguirre | Orca; 4.0.1.2; RELEASE | Single point | DFT | def2-TZVPP; Autoaux; CP(PPP) | -2618.02049860; Eh | |||
 | 30-Sep-2020 | Mossbauer-Fe(Lcyc)(MeCN)-quartet | Fondevila, Adiran J. De Aguirre | Orca; 4.0.1.2; RELEASE | Single point | DFT | def2-TZVPP; Autoaux; CP(PPP) | -2485.20112384; Eh | |||
 | 30-Sep-2020 | Mossbauer-Fe(Lcyc)(MeCN)2-sextet | Fondevila, Adiran J. De Aguirre | Orca; 4.0.1.2; RELEASE | Single point | DFT | def2-TZVPP; Autoaux; CP(PPP) | -2618.02658114; Eh | |||
 | 30-Sep-2020 | Mossbauer-Fe(Lcyc)-quartet | Fondevila, Adiran J. De Aguirre | Orca; 4.0.1.2; RELEASE | Single point | DFT | def2-TZVPP; Autoaux; CP(PPP) | -2352.34608779; Eh | |||
 | 30-Sep-2020 | Mossbauer-Fe(Lcyc)-sextet | Fondevila, Adiran J. De Aguirre | Orca; 4.0.1.2; RELEASE | Single point | DFT | def2-TZVPP; Autoaux; CP(PPP) | -2352.34463211; Eh |
Results 11-15 of 15 (Search time: 0.001 seconds).
Discover
Method
- 15 DFT