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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 14-Mar-2025 | bixlozone_CONF21_water | Pulgar Rubio, Antonio | Orca; 5.0.4; RELEASE | Single point | - | def2-TZVPP | -1590.76453248; Eh | |||
 | 14-Mar-2025 | bixlozone_CONF17_water | Pulgar Rubio, Antonio | Orca; 5.0.4; RELEASE | Single point | - | def2-TZVPP | -1590.76484464; Eh | |||
 | 14-Mar-2025 | bixlozone_CONF42_octanol | Pulgar Rubio, Antonio | Orca; 5.0.4; RELEASE | Single point | - | def2-TZVPP | -1590.77220970; Eh | |||
 | 14-Mar-2025 | bixlozone_CONF21_octanol | Pulgar Rubio, Antonio | Orca; 5.0.4; RELEASE | Single point | - | def2-TZVPP | -1590.77153042; Eh | |||
 | 14-Mar-2025 | bixlozone_CONF14_gas | Pulgar Rubio, Antonio | Orca; 5.0.4; RELEASE | Single point | - | def2-TZVPP | -1590.75290070; Eh | |||
 | 14-Mar-2025 | clomazone_CONF13_water | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1131.3677453; Eh | |||
 | 14-Mar-2025 | clomazone_CONF32_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1131.355425; Eh | |||
 | 14-Mar-2025 | bixlozone_CONF43_water | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1590.9959803; Eh | |||
 | 14-Mar-2025 | bixlozone_CONF19_octanol | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1591.0033981; Eh | |||
 | 14-Mar-2025 | bixlozone_CONF16_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1590.985234; Eh |
Results 11-20 of 131 (Search time: 0.001 seconds).
Discover
Calculation type