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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Feb-2022 | pyrisoxazole_RS_CONF7_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) | -1265.1500591; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF6_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) | -1265.1506934; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF8_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) | -1265.150141; Eh | |||
 | 10-Feb-2022 | imazalil_CONF106_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1647.08343066; Eh | |||
 | 10-Feb-2022 | imazalil_CONF11_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1647.08060737; Eh | |||
 | 10-Feb-2022 | imazalil_CONF18_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1647.08445627; Eh | |||
 | 10-Feb-2022 | imazalil_CONF21_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1647.08391209; Eh | |||
 | 10-Feb-2022 | imazalil_CONF20_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1647.08395514; Eh | |||
 | 10-Feb-2022 | imazalil_CONF45_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1647.08163907; Eh | |||
 | 10-Feb-2022 | imazalil_CONF74_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1647.08092157; Eh |
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