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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 22-Dec-2021 | etaconazole_RR_CONF25_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1777.69848117; Eh | |||
 | 22-Dec-2021 | etaconazole_RR_CONF29_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1777.69872912; Eh | |||
 | 22-Dec-2021 | etaconazole_RR_CONF31_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1777.69903640; Eh | |||
 | 22-Dec-2021 | etaconazole_RR_CONF3_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1777.69963210; Eh | |||
 | 22-Dec-2021 | etaconazole_RR_CONF36_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1777.70086758; Eh | |||
 | 22-Dec-2021 | bitertanol_RS_CONF1_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1090.78710236; Eh | |||
 | 22-Dec-2021 | cyproconazole_RR_CONF13_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1282.17329546; Eh | |||
 | 22-Dec-2021 | cyproconazole_RR_CONF17_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1282.17283284; Eh | |||
 | 22-Dec-2021 | cyproconazole_RR_CONF18_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1282.17210396; Eh | |||
 | 22-Dec-2021 | cyproconazole_RR_CONF20_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1282.17179169; Eh |
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- 5179 Orca