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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Aug-2020 | Mn_N-PCo3-Eooh-b3lyp-hs-pcmb-freq-forward_2e-1bb-freq-retry | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7791.34525498; Eh | |||
 | 10-Aug-2020 | Mn_N-PCo3-Eo-b3lyp-ls-pcmbb-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7715.54898232; Eh | |||
 | 10-Aug-2020 | Mn_N-PCo3-Eoh-b3lyp-hs-pcm-disp-fbb-disp-fbb-freq-forward_4e-1bb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7716.21519487; Eh | |||
 | 28-Oct-2020 | Gold_unbound_ylide | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | GENECP | - | |||
 | 28-Oct-2020 | Gold_bound_ylide | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | GENECP | - | |||
 | 28-Oct-2020 | CH_Rh_bound_rearrangement_product | Laconsay, Croix | Gaussian; 09; EM64L-G09RevB.01 | Single point Structure | UB3LYP | GENECP | - | |||
 | 28-Oct-2020 | CH_Rh_bound_ylide | Laconsay, Croix | Gaussian; 09; EM64L-G09RevB.01 | Single point Structure | UB3LYP | GENECP | - | |||
 | 28-Oct-2020 | CH_free_ylide | Laconsay, Croix | Gaussian; 09; EM64L-G09RevB.01 | Single point Structure | UB3LYP | 6-31G(D) | - | |||
 | 28-Oct-2020 | Gold_rearrangement_TSS | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | GENECP GEN | - | |||
 | 28-Oct-2020 | Gold_rearrangement_product | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | GENECP | - |
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- 619 Gaussian