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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Mar-2025 | cumyluron_CONF43_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1304.31635326; Eh | |||
 | 19-Mar-2025 | cumyluron_CONF37_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1304.31621504; Eh | |||
 | 19-Mar-2025 | cumyluron_CONF38_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1304.31596027; Eh | |||
 | 19-Mar-2025 | cumyluron_CONF42_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1304.31620931; Eh | |||
 | 19-Mar-2025 | cumyluron_CONF1_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1304.31361584; Eh | |||
 | 19-Mar-2025 | cumyluron_CONF41_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1304.31591358; Eh | |||
 | 19-Mar-2025 | cumyluron_CONF4_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1304.31388463; Eh | |||
 | 19-Mar-2025 | etobenzanid_CONF81_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1819.66769770; Eh | |||
 | 19-Mar-2025 | etobenzanid_CONF6_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1819.66982276; Eh | |||
 | 19-Mar-2025 | etobenzanid_CONF53_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1819.66920978; 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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