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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_CONF1301_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1328.97050568; Eh | |||
 | 17-Jan-2023 | pretilachlor_CONF1301_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1328.99654430; Eh | |||
 | 17-Jan-2023 | pretilachlor_CONF1301_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1328.98522190; Eh | |||
 | 17-Jan-2023 | pretilachlor_CONF1302_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1328.97062719; Eh | |||
 | 17-Jan-2023 | pretilachlor_CONF1304_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1328.97301554; Eh | |||
 | 17-Jan-2023 | pretilachlor_CONF1305_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1328.97299178; Eh | |||
 | 17-Jan-2023 | pretilachlor_CONF1306_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1328.97014692; Eh | |||
 | 17-Jan-2023 | pretilachlor_CONF1307_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1328.97264840; Eh | |||
 | 17-Jan-2023 | pretilachlor_CONF130_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1328.97055719; Eh | |||
 | 17-Jan-2023 | pretilachlor_CONF1313_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1328.97067993; Eh | |||
 | 17-Jan-2023 | pretilachlor_CONF1313_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1328.99583613; Eh | |||
 | 17-Jan-2023 | pretilachlor_CONF1314_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1328.97061411; Eh | |||
 | 17-Jan-2023 | pretilachlor_CONF1314_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1328.99576478; Eh | |||
 | 17-Jan-2023 | pretilachlor_CONF1316_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1328.97196793; Eh | |||
 | 17-Jan-2023 | pretilachlor_CONF1316_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1328.99803316; Eh | |||
 | 17-Jan-2023 | pretilachlor_CONF1319_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1328.97101730; Eh | |||
 | 17-Jan-2023 | pretilachlor_CONF1319_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1328.99887922; Eh | |||
 | 17-Jan-2023 | pretilachlor_CONF1319_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) | -1329.2845381; Eh | |||
 | 17-Jan-2023 | pretilachlor_CONF1319_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) | -1329.2761678; Eh | |||
 | 17-Jan-2023 | pretilachlor_CONF1319_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1328.98818803; Eh |