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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 8-May-2023 | glufosinate-ammonium_CONF52_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) | -895.1673403; Eh | |||
 | 8-May-2023 | bialaphos_CONF139_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1389.73251343; Eh | |||
 | 8-May-2023 | bialaphos_CONF143_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1389.73644406; Eh | |||
 | 8-May-2023 | bialaphos_CONF149_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1389.73426524; Eh | |||
 | 8-May-2023 | bialaphos_CONF15_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1389.73541236; Eh | |||
 | 8-May-2023 | bialaphos_CONF81_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1389.73583478; Eh | |||
 | 8-May-2023 | bialaphos_CONF74_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1389.73530792; Eh | |||
 | 8-May-2023 | bialaphos_CONF8_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1389.73258051; Eh | |||
 | 8-May-2023 | bialaphos_CONF73_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1389.73525346; Eh | |||
 | 8-May-2023 | bialaphos_CONF74_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1389.73732437; Eh |
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