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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_CONF46_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1647.10622139; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF16_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) | -1265.1488371; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF2_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) | -1265.1506936; Eh | |||
 | 10-Feb-2022 | imazalil_CONF57_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1647.10524986; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF36_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) | -1265.1480457; Eh | |||
 | 10-Feb-2022 | imazalil_CONF6_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1647.10548827; Eh | |||
 | 10-Feb-2022 | imazalil_CONF70_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1647.10589192; Eh | |||
 | 10-Feb-2022 | imazalil_CONF74_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1647.10506404; Eh | |||
 | 10-Feb-2022 | imazalil_CONF9_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1647.10620813; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF155_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.51972616; Eh |
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