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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_E_CONF60_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.85635893; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF61_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.85657239; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF7_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.85521425; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF82_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.85525464; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF84_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.85524261; Eh | |||
 | 10-Feb-2022 | pyrifenox_Z_CONF16_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.84633768; Eh | |||
 | 10-Feb-2022 | pyrifenox_Z_CONF20_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.84615612; Eh | |||
 | 10-Feb-2022 | pyrifenox_Z_CONF31_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.84459068; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF3_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) | -1265.1348415; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF153_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) | -1580.2737545; Eh |
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