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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
18-Mar-2019 | Deprotonation_with_tertbutyl-methylphenol | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RM06 | 6-31+G** | -910.376263463; Eh | ||||
19-Mar-2021 | NaFe-1TMP-Toluene_TS2 | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2983.73262462; Eh | ||||
19-Mar-2021 | NaFe-1TMP-partial-diss_TS1 | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2712.22227836; Eh | ||||
19-Mar-2021 | Na2Fe2-1TMP+2TMP-3HMDS | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) | -4494.82088898; Eh | ||||
4-Jun-2018 | TS08-09F | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | 6-31+G** | -2007.56019224; Eh | ||||
4-Jun-2018 | TS10-11F | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | 6-31+G** | -802.558120418; Eh | ||||
4-Jun-2018 | 17F | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | 6-31+G** | -2293.82125993; Eh | ||||
4-Jun-2018 | 10F | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | 6-31+G** | -802.593075963; Eh | ||||
18-Mar-2019 | Adduct_TBD | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | 6-31+G** | -2044.23602411; Eh | ||||
27-Sep-2021 | SCO_B3LYP_S2_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVP | -4399.07987151; Eh |
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