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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_CONF84_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -677.20090718; Eh | |||
 | 23-Mar-2025 | dodine_CONF824_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -677.20510135; Eh | |||
 | 23-Mar-2025 | dodine_CONF817_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -677.20488580; Eh | |||
 | 23-Mar-2025 | dodine_CONF83_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -677.20548742; Eh | |||
 | 23-Mar-2025 | dodine_CONF801_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -677.20502990; Eh | |||
 | 23-Mar-2025 | dodine_CONF838_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -677.20473460; Eh | |||
 | 23-Mar-2025 | dodine_CONF1014_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -677.22938593; Eh | |||
 | 23-Mar-2025 | dodine_CONF1011_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -677.23233539; Eh | |||
 | 23-Mar-2025 | dodine_CONF1012_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -677.23055869; Eh | |||
 | 23-Mar-2025 | dodine_CONF100_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -677.22642747; Eh |
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