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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-May-2023 | isoxaben_CONF16_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1110.85044563; Eh | |||
 | 25-May-2023 | isoxaben_CONF16_water | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1111.1706929; Eh | |||
 | 25-May-2023 | isoxaben_CONF16_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1110.84479238; Eh | |||
 | 25-May-2023 | isoxaben_CONF171_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1110.82990304; Eh | |||
 | 25-May-2023 | isoxaben_CONF171_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1110.85293553; Eh | |||
 | 25-May-2023 | isoxaben_CONF171_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1110.84603877; Eh | |||
 | 25-May-2023 | isoxaben_CONF172_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1110.83000513; Eh | |||
 | 25-May-2023 | isoxaben_CONF172_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1110.85293754; Eh | |||
 | 25-May-2023 | isoxaben_CONF172_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1110.84600950; Eh | |||
 | 25-May-2023 | isoxaben_CONF174_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1110.83076712; Eh | |||
 | 25-May-2023 | isoxaben_CONF174_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1110.85378379; Eh | |||
 | 25-May-2023 | isoxaben_CONF174_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1110.84689632; Eh | |||
 | 25-May-2023 | isoxaben_CONF175_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1110.83059634; Eh | |||
 | 25-May-2023 | isoxaben_CONF175_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1110.85384347; Eh | |||
 | 25-May-2023 | isoxaben_CONF175_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1110.84688346; Eh | |||
 | 25-May-2023 | isoxaben_CONF176_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1110.83014308; Eh | |||
 | 25-May-2023 | isoxaben_CONF176_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1110.85327001; Eh | |||
 | 25-May-2023 | isoxaben_CONF176_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1110.84632736; Eh | |||
 | 25-May-2023 | isoxaben_CONF177_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1110.83054514; Eh | |||
 | 25-May-2023 | isoxaben_CONF177_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1110.85404596; Eh |