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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Mar-2025 | fosamine_CONF5_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -816.32973215; Eh | |||
 | 19-Mar-2025 | naproanilide_CONF39_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -939.56804615; Eh | |||
 | 19-Mar-2025 | naproanilide_CONF41_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -939.56895143; Eh | |||
 | 19-Mar-2025 | naproanilide_CONF32_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -939.57068262; Eh | |||
 | 19-Mar-2025 | naproanilide_CONF36_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -939.56855243; Eh | |||
 | 19-Mar-2025 | naproanilide_CONF37_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -939.56823956; Eh | |||
 | 19-Mar-2025 | naproanilide_CONF4_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -939.56868860; Eh | |||
 | 19-Mar-2025 | naproanilide_CONF35_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -939.56868835; Eh | |||
 | 19-Mar-2025 | naproanilide_CONF33_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -939.57026265; Eh | |||
 | 19-Mar-2025 | naproanilide_CONF6_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -939.56835221; Eh |
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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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