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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-Mar-2025 | mepanipyrim_CONF4_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -705.60198011; Eh | |||
 | 21-Mar-2025 | mepanipyrim_CONF4_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -705.58052105; Eh | |||
 | 21-Mar-2025 | kasugamycin_CONF58_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1390.06892657; Eh | |||
 | 21-Mar-2025 | kasugamycin_CONF413_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1390.06789863; Eh | |||
 | 21-Mar-2025 | kasugamycin_CONF43_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1390.06199871; Eh | |||
 | 21-Mar-2025 | kasugamycin_CONF16_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1390.06486816; Eh | |||
 | 21-Mar-2025 | cyprodinil_CONF4_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -706.85020841; Eh | |||
 | 21-Mar-2025 | blasticidin-S_CONF55_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1477.89784343; Eh | |||
 | 21-Mar-2025 | blasticidin-S_CONF7_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1477.81913217; Eh | |||
 | 21-Mar-2025 | pyrimethanil_CONF2_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 |
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