Search
Add filters:
Use filters to refine the search results.
Item hits:
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
18-Mar-2019 | Protonation_ax_with_formanilide | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -802.804636767; Eh | ||||
18-Mar-2019 | FeN_assisted_CN_cleavage | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** | -2238.41661772; Eh | ||||
18-Mar-2019 | Concerted_proton_transfer_with_methanol | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** | -365.199855280; Eh | ||||
18-Mar-2019 | Protonation_with_methylformanilide | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -689.540080844; Eh | ||||
18-Mar-2019 | Deprotonation_with_methylformanilide | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -689.534610348; Eh | ||||
18-Mar-2019 | Methyl_iPrPhenol | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -582.269442207; Eh | ||||
18-Mar-2019 | Triphenylguanidine | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -897.907573168; Eh | ||||
18-Mar-2019 | FeH_(PNHP) | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -1606.86520449; Eh | ||||
18-Mar-2019 | Deprotonation_ax_with_triphenylguanidine | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** | -1300.01218367; Eh | ||||
18-Mar-2019 | Deprotonation_eq_with_Methyl_formanilide | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** | -842.085289019; Eh |
Results 11-20 of 60 (Search time: 0.001 seconds).