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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Mar-2023 | captafol_trans_CONF3_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2830.80172589; Eh | |||
 | 6-Mar-2023 | captafol_cis_CONF14_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2830.77779588; Eh | |||
 | 6-Mar-2023 | captafol_cis_CONF15_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2830.77839821; Eh | |||
 | 6-Mar-2023 | captafol_cis_CONF17_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2830.77605374; Eh | |||
 | 6-Mar-2023 | captafol_cis_CONF2_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2830.77963104; Eh | |||
 | 6-Mar-2023 | captafol_cis_CONF6_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2830.77814422; Eh | |||
 | 6-Mar-2023 | captafol_cis_CONF4_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2830.77827571; Eh | |||
 | 6-Mar-2023 | captafol_cis_CONF5_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2830.78013420; Eh | |||
 | 6-Mar-2023 | captafol_cis_CONF3_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2830.77561608; Eh | |||
 | 6-Mar-2023 | captafol_cis_CONF11_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2830.80182453; Eh |
Results 251-260 of 273 (Search time: 0.001 seconds).
Discover
Calculation type
- 273 Single point