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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Mar-2025 | dymron_CONF15_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -844.68711690; Eh | |||
 | 19-Mar-2025 | dymron_CONF22_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -844.68801157; Eh | |||
 | 19-Mar-2025 | dymron_CONF27_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -844.68718475; Eh | |||
 | 19-Mar-2025 | dymron_CONF17_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -844.68790133; Eh | |||
 | 19-Mar-2025 | dymron_CONF23_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -844.68704822; Eh | |||
 | 19-Mar-2025 | dymron_CONF28_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -844.68784662; Eh | |||
 | 19-Mar-2025 | dymron_CONF20_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -844.68727091; Eh | |||
 | 19-Mar-2025 | dymron_CONF24_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -844.68654202; Eh | |||
 | 19-Mar-2025 | etobenzanid_CONF20_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1819.69242751; Eh | |||
 | 19-Mar-2025 | etobenzanid_CONF21_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1819.69093671; Eh |
Results 381911-381920 of 401714 (Search time: 0.232 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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