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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-Dec-2021 | triticonazole_E_CONF31_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1359.61923008; Eh | |||
 | 21-Dec-2021 | triticonazole_E_CONF3_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1359.61995082; Eh | |||
 | 21-Dec-2021 | triticonazole_Z_CONF28_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1359.59935353; Eh | |||
 | 21-Dec-2021 | triticonazole_Z_CONF3_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1359.60068459; Eh | |||
 | 21-Dec-2021 | triticonazole_Z_CONF8_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1359.62837730; Eh | |||
 | 21-Dec-2021 | triticonazole_Z_CONF6_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1359.62823993; Eh | |||
 | 21-Dec-2021 | triticonazole_Z_CONF7_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1359.62870780; Eh | |||
 | 21-Dec-2021 | triadimenol_RR_CONF26_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1319.32119354; Eh | |||
 | 21-Dec-2021 | triadimenol_RR_CONF22_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1319.31894267; Eh | |||
 | 21-Dec-2021 | triadimenol_RR_CONF28_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1319.32108197; Eh |
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- 5179 Orca