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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Feb-2022 | triflumizole_E_CONF2_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.96678489; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF204_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.96879920; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF210_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.96761322; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF18_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) | -1265.1341107; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF19_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) | -1265.1341104; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF211_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.96779687; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF20_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) | -1265.1341104; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF87_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49304021; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF86_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49386185; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF88_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49303274; Eh |
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