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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 22-Dec-2021 | cyproconazole_RR_CONF2_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1282.18570901; Eh | |||
 | 22-Dec-2021 | cyproconazole_RR_CONF9_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1282.17328987; Eh | |||
 | 22-Dec-2021 | cyproconazole_RS_CONF1_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1282.16096083; Eh | |||
 | 22-Dec-2021 | cyproconazole_RS_CONF9_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1282.18279428; Eh | |||
 | 22-Dec-2021 | difenoconazole_RR_CONF2_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -2044.66816073; Eh | |||
 | 22-Dec-2021 | difenoconazole_RR_CONF26_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -2044.66793518; Eh | |||
 | 22-Dec-2021 | difenoconazole_RR_CONF27_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -2044.66583300; Eh | |||
 | 22-Dec-2021 | difenoconazole_RR_CONF33_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -2044.66554237; Eh | |||
 | 22-Dec-2021 | difenoconazole_RR_CONF84_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -2044.68789392; Eh | |||
 | 22-Dec-2021 | difenoconazole_RR_CONF93_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -2044.68930260; Eh |
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- 5179 Orca