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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Mar-2025 | etobenzanid_CONF20_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1819.67205941; Eh | |||
 | 19-Mar-2025 | etobenzanid_CONF50_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1819.66935080; Eh | |||
 | 19-Mar-2025 | etobenzanid_CONF17_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1819.67028350; Eh | |||
 | 19-Mar-2025 | etobenzanid_CONF19_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1819.67009792; Eh | |||
 | 19-Mar-2025 | etobenzanid_CONF4_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1819.67015937; Eh | |||
 | 19-Mar-2025 | etobenzanid_CONF2_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1819.67019171; Eh | |||
 | 19-Mar-2025 | etobenzanid_CONF3_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1819.67012490; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF317_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34123792; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF342_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34246425; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF31_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34470333; Eh |
Results 383171-383180 of 397867 (Search time: 0.278 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
- 3145 Homogeneous catalysis
- 3047 boron
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