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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_CONF74_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.40619243; Eh | |||
 | 19-Mar-2025 | pyributicarb_CONF37_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.40490045; Eh | |||
 | 19-Mar-2025 | pyributicarb_CONF43_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.40619290; Eh | |||
 | 19-Mar-2025 | pyributicarb_CONF36_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.40461380; Eh | |||
 | 19-Mar-2025 | pyributicarb_CONF68_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.40628630; Eh | |||
 | 19-Mar-2025 | pyributicarb_CONF52_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.40428685; Eh | |||
 | 19-Mar-2025 | pyributicarb_CONF55_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.40639026; Eh | |||
 | 19-Mar-2025 | pyributicarb_CONF56_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.40488038; Eh | |||
 | 19-Mar-2025 | flamprop-m_CONF30_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) | -1458.4583101; Eh | |||
 | 19-Mar-2025 | flamprop-m_CONF8_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) | -1458.4586357; Eh |
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