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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-May-2022 | Pre-reactive_complex_–_TS9_(int2) | Habets, Thomas | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311++G(D,P) | -1041.81598258; Eh | |||
 | 24-Jun-2019 | Pre_hydride_transfer | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** GENECP | -1940.40853549; Eh | |||
 | 14-Nov-2023 | Precat_Pd_dimerCl2_cb | DeSnoo, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -4704.15003967; Eh | |||
 | 31-Mar-2023 | Prednisolone_Phos | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1761.48636193; Eh | |||
 | 31-Mar-2023 | Prednisolone_Phos_2 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1761.51511906; Eh | |||
 | 31-Mar-2023 | PREDNISOLONE_PHOS_3 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1761.51518208; Eh | |||
 | 17-Jan-2023 | pretilachlor_CONF1001_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1328.97314264; Eh | |||
 | 17-Jan-2023 | pretilachlor_CONF1001_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1328.99818418; Eh | |||
 | 17-Jan-2023 | pretilachlor_CONF1002_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1328.97305610; Eh | |||
 | 17-Jan-2023 | pretilachlor_CONF1002_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1328.99793478; Eh | |||
 | 17-Jan-2023 | pretilachlor_CONF1003_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1328.97284010; Eh | |||
 | 17-Jan-2023 | pretilachlor_CONF1003_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1328.99812872; Eh | |||
 | 17-Jan-2023 | pretilachlor_CONF1003_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1328.98611442; Eh | |||
 | 17-Jan-2023 | pretilachlor_CONF1004_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1328.97254742; Eh | |||
 | 17-Jan-2023 | pretilachlor_CONF1004_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1328.99723207; Eh | |||
 | 17-Jan-2023 | pretilachlor_CONF1006_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1328.97255936; Eh | |||
 | 17-Jan-2023 | pretilachlor_CONF1006_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1328.99722024; Eh | |||
 | 17-Jan-2023 | pretilachlor_CONF1007_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1328.97077318; Eh | |||
 | 17-Jan-2023 | pretilachlor_CONF1007_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1328.99662024; Eh | |||
 | 17-Jan-2023 | pretilachlor_CONF1009_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1328.96996728; Eh |