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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2023 | blasticidin-S_CONF60_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1477.90749603; Eh | |||
 | 26-Jan-2023 | blasticidin-S_CONF80_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1477.90986877; Eh | |||
 | 26-Jan-2023 | kasugamycin_CONF462_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1390.06236904; Eh | |||
 | 26-Jan-2023 | kasugamycin_CONF43_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1390.06199871; Eh | |||
 | 26-Jan-2023 | kasugamycin_CONF50_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1390.06187847; Eh | |||
 | 26-Jan-2023 | kasugamycin_CONF51_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1390.06229105; Eh | |||
 | 26-Jan-2023 | kasugamycin_CONF58_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1390.06274048; Eh | |||
 | 26-Jan-2023 | pyrimethanil_CONF3_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -629.45174941; Eh | |||
 | 26-Jan-2023 | pyrimethanil_CONF4_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -629.45254157; Eh | |||
 | 26-Jan-2023 | pyrimethanil_CONF4_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -629.44433950; Eh |
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