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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-Dec-2021 | penconazole_CONF9_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1589.15451549; Eh | |||
 | 21-Dec-2021 | propiconazole_RR_CONF121_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1817.01678619; Eh | |||
 | 21-Dec-2021 | propiconazole_RR_CONF120_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1817.01747980; Eh | |||
 | 21-Dec-2021 | propiconazole_RR_CONF13_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1817.01610155; Eh | |||
 | 21-Dec-2021 | propiconazole_RR_CONF148_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1817.01887798; Eh | |||
 | 21-Dec-2021 | propiconazole_RR_CONF147_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1817.01797739; Eh | |||
 | 21-Dec-2021 | propiconazole_RR_CONF146_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1817.01926366; Eh | |||
 | 21-Dec-2021 | propiconazole_RR_CONF162_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1817.01604948; Eh | |||
 | 21-Dec-2021 | propiconazole_RR_CONF161_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1817.01783555; Eh | |||
 | 21-Dec-2021 | propiconazole_RR_CONF166_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1817.01877774; Eh |
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- 7855 Orca