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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Feb-2022 | imazalil_CONF68_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1647.08471672; Eh | |||
 | 10-Feb-2022 | imazalil_CONF70_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1647.08267631; Eh | |||
 | 10-Feb-2022 | imazalil_CONF7_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1647.08556186; Eh | |||
 | 10-Feb-2022 | imazalil_CONF82_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1647.08467763; Eh | |||
 | 10-Feb-2022 | imazalil_CONF89_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1647.08466585; Eh | |||
 | 10-Feb-2022 | imazalil_CONF23_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1647.10657554; Eh | |||
 | 10-Feb-2022 | imazalil_CONF33_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1647.10564460; Eh | |||
 | 10-Feb-2022 | imazalil_CONF5_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1647.10654994; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF3_water | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1265.1506935; Eh | |||
 | 10-Feb-2022 | imazalil_CONF67_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1647.10514565; Eh |
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