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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-Mar-2025 | kasugamycin_CONF50_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1390.06187847; Eh | |||
 | 21-Mar-2025 | kasugamycin_CONF15_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1390.06497960; Eh | |||
 | 21-Mar-2025 | cyprodinil_CONF2_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -706.83977096; Eh | |||
 | 21-Mar-2025 | cyprodinil_CONF2_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -706.85003737; Eh | |||
 | 21-Mar-2025 | blasticidin-S_CONF56_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1477.90683567; Eh | |||
 | 21-Mar-2025 | blasticidin-S_CONF35_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1477.90258664; Eh | |||
 | 21-Mar-2025 | blasticidin-S_CONF17_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1477.81580890; Eh | |||
 | 21-Mar-2025 | streptomycin_CONF350_octanol | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -2110.5915111; Eh | |||
 | 21-Mar-2025 | pyrimethanil_CONF1_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) | -629.6311869; Eh | |||
 | 21-Mar-2025 | oxytetracycline_CONF33_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) | -1640.0235958; Eh |
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