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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 22-Dec-2021 | bromuconazole_trans_CONF8_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -4236.78674723; Eh | |||
 | 22-Dec-2021 | cyproconazole_RR_CONF12_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1282.18192180; Eh | |||
 | 22-Dec-2021 | cyproconazole_RR_CONF1_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1282.18571951; Eh | |||
 | 22-Dec-2021 | cyproconazole_RR_CONF1_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1282.17689252; Eh | |||
 | 22-Dec-2021 | cyproconazole_RS_CONF23_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1282.17485009; Eh | |||
 | 22-Dec-2021 | cyproconazole_RS_CONF4_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1282.17473242; Eh | |||
 | 22-Dec-2021 | difenoconazole_RR_CONF108_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -2044.66876522; Eh | |||
 | 22-Dec-2021 | difenoconazole_RR_CONF74_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -2044.68819654; Eh | |||
 | 22-Dec-2021 | difenoconazole_RR_CONF75_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -2044.68859435; Eh | |||
 | 22-Dec-2021 | difenoconazole_RR_CONF87_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -2044.68743425; Eh |
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- 5179 Single point