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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_CONF1_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.84504238; Eh | |||
 | 10-Feb-2022 | pyrifenox_Z_CONF10_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.84614447; Eh | |||
 | 10-Feb-2022 | pyrifenox_Z_CONF19_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.84608187; Eh | |||
 | 10-Feb-2022 | pyrifenox_Z_CONF2_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.84446190; Eh | |||
 | 10-Feb-2022 | pyrifenox_Z_CONF30_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.84451457; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF29_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) | -1265.1333629; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF28_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) | -1265.133363; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF15_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) | -1580.2735381; Eh | |||
 | 10-Feb-2022 | pyrifenox_Z_CONF46_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.84436449; Eh | |||
 | 10-Feb-2022 | pyrifenox_Z_CONF47_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.84443471; Eh |
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