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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_CONF145_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97863885; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF127_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97537911; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF120_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97534743; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF127_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) | -1165.342949; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF88_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.95724067; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF73_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.95707227; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF365_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.95528603; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF36_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.95372687; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF322_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.95611360; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF323_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.95636270; Eh |
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