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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_CONF3_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) | -504.4967798; Eh | |||
 | 19-Mar-2025 | pyributicarb_CONF13_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) | -1357.708196; Eh | |||
 | 19-Mar-2025 | pyributicarb_CONF19_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) | -1357.7081972; Eh | |||
 | 19-Mar-2025 | bensulide_CONF291_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2439.77544666; Eh | |||
 | 19-Mar-2025 | bensulide_CONF301_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2439.77627433; Eh | |||
 | 19-Mar-2025 | bensulide_CONF333_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2439.77615223; Eh | |||
 | 19-Mar-2025 | bensulide_CONF352_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2439.77828637; Eh | |||
 | 19-Mar-2025 | bensulide_CONF398_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2439.77593807; Eh | |||
 | 19-Mar-2025 | bensulide_CONF293_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2439.77542017; Eh | |||
 | 19-Mar-2025 | bensulide_CONF329_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2439.77660122; Eh |
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