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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Feb-2022 | pyrifenox_Z_CONF23_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.84619942; Eh | |||
 | 10-Feb-2022 | pyrifenox_Z_CONF26_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.84616623; Eh | |||
 | 10-Feb-2022 | pyrifenox_Z_CONF3_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.84453824; Eh | |||
 | 10-Feb-2022 | pyrifenox_Z_CONF38_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.84461062; Eh | |||
 | 10-Feb-2022 | pyrifenox_Z_CONF39_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.84458041; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF150_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) | -1580.2721538; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF151_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) | -1580.2721539; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF33_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) | -1265.134085; Eh | |||
 | 10-Feb-2022 | pyrifenox_Z_CONF45_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.84460293; Eh | |||
 | 10-Feb-2022 | pyrifenox_Z_CONF56_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.84419018; Eh |
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