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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 22-Dec-2021 | epoxiconazole_RR_CONF2_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1455.23195622; Eh | |||
 | 22-Dec-2021 | epoxiconazole_RR_CONF7_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1455.23152969; Eh | |||
 | 22-Dec-2021 | epoxiconazole_RR_CONF12_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1455.22252098; Eh | |||
 | 22-Dec-2021 | epoxiconazole_RR_CONF2_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1455.22300576; Eh | |||
 | 22-Dec-2021 | epoxiconazole_RR_CONF6_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1455.22357254; Eh | |||
 | 22-Dec-2021 | epoxiconazole_RR_CONF7_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1455.22266232; Eh | |||
 | 22-Dec-2021 | epoxiconazole_RS_CONF14_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1455.20379803; Eh | |||
 | 22-Dec-2021 | epoxiconazole_RS_CONF13_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1455.20381038; Eh | |||
 | 22-Dec-2021 | epoxiconazole_RS_CONF4_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1455.20460225; Eh | |||
 | 22-Dec-2021 | epoxiconazole_RS_CONF3_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1455.20468432; Eh |
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- 5179 Orca