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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Mar-2022 | 5a | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) GENECP | -1372.43007707; Eh | |||
 | 18-Mar-2022 | 5b | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) GENECP | -1372.44365062; Eh | |||
 | 18-Mar-2022 | 2 | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) GENECP | -1832.06883329; Eh | |||
 | 18-Mar-2022 | TS-CO2RR-TEOAassisted | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Single point TS | UwB97XD | LANL2DZ 6-31G(D,P) GENECP | -2078.87856190; Eh | |||
 | 18-Mar-2022 | TS-HER | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UwB97XD | LANL2DZ 6-31G(D,P) GENECP | -1890.82229266; Eh | |||
 | 18-Mar-2022 | 2prima | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) GENECP | -1371.70834251; Eh | |||
 | 18-Mar-2022 | TS-CO2RR-unassisted | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UwB97XD | LANL2DZ 6-31G(D,P) GENECP | -1560.93578331; Eh | |||
 | 18-Mar-2022 | TS5a-5b | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UwB97XD | LANL2DZ 6-31G(D,P) GENECP | -1372.39662855; Eh | |||
 | 18-Mar-2022 | TEOA-rad | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | GEN | -517.257042393; Eh | |||
 | 18-Mar-2022 | PW12-2e | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Structure | UwB97XD | GEN | -4166.87664205; Eh |
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