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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 23-Mar-2025 | picarbutrazox_E_CONF263_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1384.97199009; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF249_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1384.96635370; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF257_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1384.96652181; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF68_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1384.99642801; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF74_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1384.99819271; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF69_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1384.99634059; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF71_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1384.99761636; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF77_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1384.99777412; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF76_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1384.99766971; Eh | |||
 | 23-Mar-2025 | picarbutrazox_E_CONF271_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1384.97171192; Eh |
Results 381-390 of 1915 (Search time: 0.0 seconds).
Discover
Calculation type