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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_CONF362_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97810705; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF66_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97595882; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF320_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97943321; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF187_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97739542; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF188_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97744082; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF177_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97960489; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF218_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) | -1165.3434108; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF22_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) | -1165.3418701; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF169_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97528038; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF157_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97768871; Eh |
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