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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Feb-2022 | nuarimol_CONF15_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1399.88764244; Eh | |||
 | 10-Feb-2022 | nuarimol_CONF16_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1399.88695947; Eh | |||
 | 10-Feb-2022 | nuarimol_CONF2_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1399.88946158; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF9_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) | -1265.1501259; Eh | |||
 | 10-Feb-2022 | triforine_RR_CONF1_gas | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -3520.6121088; Eh | |||
 | 10-Feb-2022 | fenarimol_CONF8_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1760.24379555; Eh | |||
 | 10-Feb-2022 | fenarimol_CONF10_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1760.23670372; Eh | |||
 | 10-Feb-2022 | fenarimol_CONF7_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1760.23682043; Eh | |||
 | 10-Feb-2022 | imazalil_CONF3_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1647.08162354; Eh | |||
 | 10-Feb-2022 | imazalil_CONF44_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1647.08134940; Eh |
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