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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Mar-2025 | pyributicarb_CONF108_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.39483216; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF79_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35011121; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF104_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34352416; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF106_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34319398; Eh | |||
 | 19-Mar-2025 | oxaziclomefone_CONF7_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1899.29039818; Eh | |||
 | 19-Mar-2025 | oxaziclomefone_CONF8_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1899.29043082; Eh | |||
 | 19-Mar-2025 | oxaziclomefone_CONF5_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1899.29070853; Eh | |||
 | 19-Mar-2025 | oxaziclomefone_CONF9_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1899.29030815; Eh | |||
 | 19-Mar-2025 | oxaziclomefone_CONF4_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1899.29009364; Eh | |||
 | 19-Mar-2025 | oxaziclomefone_CONF3_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1899.29055748; Eh |
Results 382481-382490 of 397899 (Search time: 0.222 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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