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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Jan-2023 | acetochlor_CONF216_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1211.02546580; Eh | |||
 | 18-Jan-2023 | acetochlor_CONF216_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1211.05041108; Eh | |||
 | 17-Jan-2023 | acetochlor_CONF216_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) | -1211.2937797; Eh | |||
 | 18-Jan-2023 | acetochlor_CONF216_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1211.04131134; Eh | |||
 | 18-Jan-2023 | acetochlor_CONF22_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1211.02494511; Eh | |||
 | 18-Jan-2023 | acetochlor_CONF24_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1211.02528625; Eh | |||
 | 18-Jan-2023 | acetochlor_CONF25_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1211.02640889; Eh | |||
 | 18-Jan-2023 | acetochlor_CONF26_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1211.02662605; Eh | |||
 | 18-Jan-2023 | acetochlor_CONF27_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1211.02637152; Eh | |||
 | 18-Jan-2023 | acetochlor_CONF27_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1211.04819293; Eh | |||
 | 18-Jan-2023 | acetochlor_CONF27_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1211.03919532; Eh | |||
 | 18-Jan-2023 | acetochlor_CONF28_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1211.02611122; Eh | |||
 | 18-Jan-2023 | acetochlor_CONF29_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1211.02611539; Eh | |||
 | 18-Jan-2023 | acetochlor_CONF2_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1211.02677853; Eh | |||
 | 18-Jan-2023 | acetochlor_CONF30_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1211.02420144; Eh | |||
 | 18-Jan-2023 | acetochlor_CONF31_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1211.02420172; Eh | |||
 | 18-Jan-2023 | acetochlor_CONF32_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1211.02504028; Eh | |||
 | 18-Jan-2023 | acetochlor_CONF34_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1211.02586310; Eh | |||
 | 18-Jan-2023 | acetochlor_CONF36_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1211.02775293; Eh | |||
 | 18-Jan-2023 | acetochlor_CONF36_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1211.04877558; Eh |