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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_CONF906_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -677.20502266; Eh | |||
 | 23-Mar-2025 | dodine_CONF86_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -677.19991762; Eh | |||
 | 23-Mar-2025 | dodine_CONF90_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -677.20331931; Eh | |||
 | 23-Mar-2025 | dodine_CONF93_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -677.20561602; Eh | |||
 | 23-Mar-2025 | dodine_CONF900_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -677.20509757; Eh | |||
 | 23-Mar-2025 | dodine_CONF882_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -677.20481234; Eh | |||
 | 23-Mar-2025 | dodine_CONF87_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -677.20131910; Eh | |||
 | 23-Mar-2025 | dodine_CONF1037_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -677.22959493; Eh | |||
 | 23-Mar-2025 | dodine_CONF1052_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -677.22728089; Eh | |||
 | 23-Mar-2025 | dodine_CONF1068_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -677.23040659; Eh |
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