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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Mar-2023 | TS-T1-1a_perpend_crest_conf_1 | Alegre Requena, Juan Vicente | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UwB97XD | 6-31+G(D) | -898.633323221; Eh | |||
 | 19-Mar-2023 | TS-T1-4_planar_crest_conf_1 | Alegre Requena, Juan Vicente | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UwB97XD | 6-31+G(D) | -860.548692226; Eh | |||
 | 19-Mar-2023 | T1-1a_crest_conf_1 | Alegre Requena, Juan Vicente | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | 6-31+G(D) | -898.637425395; Eh | |||
 | 19-Mar-2023 | T1-4_crest_conf_1 | Alegre Requena, Juan Vicente | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | 6-31+G(D) | -860.551215584; Eh | |||
 | 19-Mar-2023 | AQME_workflow | Alegre Requena, Juan Vicente | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization Minimum | UwB97XD | 6-31+G(D) | -0.500262173673; Eh |
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