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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Mar-2025 | etobenzanid_CONF12_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1819.67214000; Eh | |||
 | 19-Mar-2025 | etobenzanid_CONF14_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1819.67025638; Eh | |||
 | 19-Mar-2025 | etobenzanid_CONF15_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1819.67025178; Eh | |||
 | 19-Mar-2025 | etobenzanid_CONF1_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1819.67015400; Eh | |||
 | 19-Mar-2025 | dymron_CONF7_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -844.70547845; Eh | |||
 | 19-Mar-2025 | dymron_CONF9_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -844.70533720; Eh | |||
 | 19-Mar-2025 | dymron_CONF8_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -844.70559566; Eh | |||
 | 19-Mar-2025 | etobenzanid_CONF93_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1819.68998739; Eh | |||
 | 19-Mar-2025 | etobenzanid_CONF102_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1819.67984446; Eh | |||
 | 19-Mar-2025 | etobenzanid_CONF123_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1819.68087036; Eh |
Results 386831-386840 of 397850 (Search time: 0.223 seconds).
Discover
Subject
- 12577 Density functional calculations
- 6967 Radicals
- 6799 Ab initio calculations
- 6766 Aromaticity
- 6643 Magnetic properties
- 6348 Electric Field
- 6348 Magnetoelectricity
- 4188 2D Covalent Organic Frameworks
- 3145 Homogeneous catalysis
- 3047 boron
- next >