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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_CONF305_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97885669; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF310_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97673363; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RR_CONF12_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.89060446; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF31_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97681126; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF301_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97702842; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RR_CONF3_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.89137624; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RR_CONF4_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.89004616; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF414_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) | -1165.3430523; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF269_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97744796; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RR_CONF7_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.89010085; Eh |
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