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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2023 | pyrimethanil_CONF2_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -629.45214206; Eh | |||
 | 26-Jan-2023 | pyrimethanil_CONF1_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -629.43231001; Eh | |||
 | 26-Jan-2023 | pyrimethanil_CONF4_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -629.43355578; Eh | |||
 | 26-Jan-2023 | pyrimethanil_CONF3_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -629.43276569; Eh | |||
 | 26-Jan-2023 | pyrimethanil_CONF2_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -629.43326322; Eh | |||
 | 26-Jan-2023 | blasticidin-S_CONF13_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1477.81764577; Eh | |||
 | 26-Jan-2023 | blasticidin-S_CONF38_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1477.81769960; Eh | |||
 | 26-Jan-2023 | blasticidin-S_CONF43_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1477.81736667; Eh | |||
 | 26-Jan-2023 | blasticidin-S_CONF56_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1477.81580798; Eh | |||
 | 26-Jan-2023 | blasticidin-S_CONF46_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1477.81715289; Eh |
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