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_CONF1_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -3578.30910295; Eh | |||
 | 23-Mar-2025 | tebufloquin_CONF9_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.03641646; Eh | |||
 | 23-Mar-2025 | tecloftalam_CONF8_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -3578.28323626; Eh | |||
 | 23-Mar-2025 | tecloftalam_CONF10_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -3578.28339560; Eh | |||
 | 23-Mar-2025 | tecloftalam_CONF1_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -3578.28520116; Eh | |||
 | 23-Mar-2025 | tecloftalam_CONF3_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -3578.28396986; Eh | |||
 | 23-Mar-2025 | tecloftalam_CONF2_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -3578.28135349; Eh | |||
 | 23-Mar-2025 | tecloftalam_CONF7_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -3578.28273934; Eh | |||
 | 23-Mar-2025 | tecloftalam_CONF15_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -3578.30690854; Eh | |||
 | 23-Mar-2025 | tecloftalam_CONF19_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -3578.30695787; Eh |
Results 401-410 of 1915 (Search time: 0.001 seconds).
Discover
Calculation type