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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 23-Mar-2025 | dodine_CONF1016_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -677.21923534; Eh | |||
 | 23-Mar-2025 | ferimzone_E_CONF8_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -801.49558038; Eh | |||
 | 23-Mar-2025 | ferimzone_E_CONF13_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -801.49684607; Eh | |||
 | 23-Mar-2025 | ferimzone_E_CONF15_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -801.49578654; Eh | |||
 | 23-Mar-2025 | ferimzone_Z_CONF10_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -801.51966378; Eh | |||
 | 23-Mar-2025 | ferimzone_Z_CONF8_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -801.51987462; Eh | |||
 | 23-Mar-2025 | ferimzone_Z_CONF11_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -801.51985826; Eh | |||
 | 23-Mar-2025 | ferimzone_E_CONF8_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -801.51200501; Eh | |||
 | 23-Mar-2025 | ferimzone_Z_CONF12_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -801.51965101; Eh | |||
 | 23-Mar-2025 | ferimzone_Z_CONF12_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -801.49670663; Eh |
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