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 | tecloftalam_CONF8_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -3578.29819873; Eh | |||
 | 23-Mar-2025 | tecloftalam_CONF6_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -3578.29385982; Eh | |||
 | 23-Mar-2025 | tecloftalam_CONF2_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -3578.29616879; Eh | |||
 | 23-Mar-2025 | tecloftalam_CONF4_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -3578.29577393; Eh | |||
 | 23-Mar-2025 | triazoxide_CONF2_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1193.84236312; Eh | |||
 | 23-Mar-2025 | validamycin_CONF72_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1816.14384409; Eh | |||
 | 23-Mar-2025 | validamycin_CONF24_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1816.14251689; Eh | |||
 | 23-Mar-2025 | triazoxide_CONF2_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1193.85908729; Eh | |||
 | 23-Mar-2025 | triazoxide_CONF2_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1193.86417964; Eh | |||
 | 23-Mar-2025 | validamycin_CONF12_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1816.07569730; Eh |
Results 421-430 of 1915 (Search time: 0.0 seconds).
Discover
Calculation type