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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Feb-2022 | pyrisoxazole_RR_CONF2_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.86928327; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF79_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97586439; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF8_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97539104; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF78_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97499545; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF77_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97584123; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RR_CONF5_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.86914980; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RR_CONF4_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.86866970; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF642_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) | -1165.3420801; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF630_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) | -1165.3423522; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF67_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97569269; Eh |
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