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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Jan-2023 | pretilachlor_CONF1340_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1328.97113256; Eh | |||
 | 17-Jan-2023 | pretilachlor_CONF1340_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1328.99899202; Eh | |||
 | 17-Jan-2023 | pretilachlor_CONF1340_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) | -1329.2845386; Eh | |||
 | 17-Jan-2023 | pretilachlor_CONF1340_water | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1329.2761674; Eh | |||
 | 17-Jan-2023 | pretilachlor_CONF1340_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1328.98827482; Eh | |||
 | 17-Jan-2023 | pretilachlor_CONF1343_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1328.97049956; Eh | |||
 | 17-Jan-2023 | pretilachlor_CONF1345_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1328.97082839; Eh | |||
 | 17-Jan-2023 | pretilachlor_CONF1345_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1328.99568710; Eh | |||
 | 17-Jan-2023 | pretilachlor_CONF1346_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1328.96932008; Eh | |||
 | 17-Jan-2023 | pretilachlor_CONF134_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1328.97133366; Eh | |||
 | 17-Jan-2023 | pretilachlor_CONF1350_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1328.97049317; Eh | |||
 | 17-Jan-2023 | pretilachlor_CONF1355_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1328.97049848; Eh | |||
 | 17-Jan-2023 | pretilachlor_CONF1355_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1328.99579251; Eh | |||
 | 17-Jan-2023 | pretilachlor_CONF135_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1328.97112408; Eh | |||
 | 17-Jan-2023 | pretilachlor_CONF1368_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1328.97173049; Eh | |||
 | 17-Jan-2023 | pretilachlor_CONF1368_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1328.99614487; Eh | |||
 | 17-Jan-2023 | pretilachlor_CONF136_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1328.97133536; Eh | |||
 | 17-Jan-2023 | pretilachlor_CONF1370_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1328.97045479; Eh | |||
 | 17-Jan-2023 | pretilachlor_CONF1374_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1328.96752319; Eh | |||
 | 17-Jan-2023 | pretilachlor_CONF1374_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1328.99400444; Eh |