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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Mar-2025 | pelargonic-acid_CONF31_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -504.4882827; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF11_water | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -504.4960167; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF21_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -504.488396; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF3_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -504.4891917; Eh | |||
 | 19-Mar-2025 | bensulide_CONF104_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2439.78708240; Eh | |||
 | 19-Mar-2025 | bensulide_CONF301_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2439.78414476; Eh | |||
 | 19-Mar-2025 | bensulide_CONF250_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2439.78351419; Eh | |||
 | 19-Mar-2025 | bensulide_CONF321_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2439.78513996; Eh | |||
 | 19-Mar-2025 | bensulide_CONF333_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2439.78484154; Eh | |||
 | 19-Mar-2025 | bensulide_CONF106_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2439.78703014; Eh |
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