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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_CONF60_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) | -1357.7180959; Eh | |||
 | 19-Mar-2025 | bensulide_CONF131_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2439.75583953; Eh | |||
 | 19-Mar-2025 | bensulide_CONF106_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2439.75813390; Eh | |||
 | 19-Mar-2025 | bensulide_CONF127_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2439.75525349; Eh | |||
 | 19-Mar-2025 | bensulide_CONF326_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2439.75647843; Eh | |||
 | 19-Mar-2025 | bensulide_CONF373_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2439.75716762; Eh | |||
 | 19-Mar-2025 | bensulide_CONF391_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2439.75842814; Eh | |||
 | 19-Mar-2025 | bensulide_CONF30_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2439.75641705; Eh | |||
 | 19-Mar-2025 | bensulide_CONF383_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2439.75675700; Eh | |||
 | 19-Mar-2025 | etobenzanid_CONF52_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1819.68245455; Eh |
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