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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
9-Feb-2023 | fluopimomide_CONF7_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1995.66820783; Eh | ||||
9-Feb-2023 | pyridachlometyl_CONF3_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1423.89712436; Eh | ||||
9-Feb-2023 | pyridachlometyl_CONF2_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1423.89589589; Eh | ||||
9-Feb-2023 | pyridachlometyl_CONF1_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1423.89721080; Eh | ||||
9-Feb-2023 | pyriofenone_CONF12_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1589.10813041; Eh | ||||
9-Feb-2023 | pyriofenone_CONF32_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1589.11433790; Eh | ||||
9-Feb-2023 | pyriofenone_CONF28_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1589.11438985; Eh | ||||
9-Feb-2023 | pyriofenone_CONF29_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1589.11450684; Eh | ||||
9-Feb-2023 | pyriofenone_CONF1_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1589.11534422; Eh | ||||
9-Feb-2023 | pyriofenone_CONF29_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1589.09456897; Eh |
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- 1417 Single point