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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Mar-2025 | pyributicarb_CONF55_octanol | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1357.7268917; Eh | |||
 | 19-Mar-2025 | flamprop-m_CONF12_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1458.16043983; Eh | |||
 | 19-Mar-2025 | flamprop-m_CONF27_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1458.15925352; Eh | |||
 | 19-Mar-2025 | flamprop-m_CONF30_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1458.15935705; Eh | |||
 | 19-Mar-2025 | flamprop-m_CONF16_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1458.15926253; Eh | |||
 | 19-Mar-2025 | flamprop-m_CONF19_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1458.15849052; Eh | |||
 | 19-Mar-2025 | flamprop-m_CONF26_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1458.15855756; Eh | |||
 | 19-Mar-2025 | flamprop-m_CONF2_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1458.15918476; Eh | |||
 | 19-Mar-2025 | flamprop-m_CONF3_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1458.15940141; Eh | |||
 | 19-Mar-2025 | flamprop-m_CONF5_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1458.16006283; Eh |
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