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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_CONF45_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97899382; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF42_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97739171; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF43_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97743890; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF365_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97829029; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF342_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97754712; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF323_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97957125; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF311_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97887824; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF312_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97898523; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RR_CONF2_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.89022217; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF426_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) | -1165.3425391; Eh |
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