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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_CONF54_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.96509730; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF65_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.96916032; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF66_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.96535102; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF98_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.96876893; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF1_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1164.99749326; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF1003_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1164.99560898; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF1009_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1164.99816247; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF1031_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1165.00014108; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RR_CONF12_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) | -1265.1476801; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF70_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49348771; Eh |
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