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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_urea | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -474.720111130; 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 | Protonation_eq_with_Methyl_formanilide | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** | -842.090388084; Eh | ||||
18-Mar-2019 | TBD_assisted_deprotonation_and_CN_cleavage | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** | -1071.29653383; Eh | ||||
18-Mar-2019 | Deprotonation_with_formanilide | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** | -650.245134773; Eh | ||||
18-Mar-2019 | Protonation_with_formanilide | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** | -650.251323185; Eh | ||||
18-Mar-2019 | Protonation_with_trimethylphenol | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** | -674.690879784; Eh | ||||
18-Mar-2019 | Deprotonation_with_triphenylguanidine | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** | -1147.45733171; Eh | ||||
18-Mar-2019 | Methyl_MePhenol | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -425.138318482; Eh | ||||
18-Mar-2019 | Triphenylguanidine | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -897.907573168; Eh |
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- 999 Homogeneous catalysis
- 968 Water splitting
- 417 Iron
- 248 Sodium
- 240 Spin crossover
- 177 Amides
- 161 Heterogeneous catalysis
- 148 Cooperative effects
- 148 Metalation
- 139 Reaction mechanisms
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