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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Mar-2025 | butamifos_CONF523_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1658.11245325; Eh | |||
 | 19-Mar-2025 | butamifos_CONF531_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1658.11167880; Eh | |||
 | 19-Mar-2025 | butamifos_CONF59_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1658.11169923; Eh | |||
 | 19-Mar-2025 | butamifos_CONF42_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1658.11131364; Eh | |||
 | 19-Mar-2025 | dmpa_CONF45_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2254.85887473; Eh | |||
 | 19-Mar-2025 | pendimethalin_CONF11_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -971.89747409; Eh | |||
 | 19-Mar-2025 | pendimethalin_CONF21_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -971.89777227; Eh | |||
 | 19-Mar-2025 | pendimethalin_CONF5_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -971.89737080; Eh | |||
 | 19-Mar-2025 | pendimethalin_CONF27_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -971.89674888; Eh | |||
 | 19-Mar-2025 | pendimethalin_CONF1_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -971.89835471; Eh |
Results 381561-381570 of 402241 (Search time: 0.234 seconds).
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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
- 3761 BF3 Solvation
- 3145 Homogeneous catalysis
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