Browsing by Subject Allylation
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Apr-2022 | /deprotonated/opt B_E_deprotonated | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31G(D) LANL2DZ GENECP | -2754.08960902; Eh | |||
 | 6-Apr-2022 | /deprotonated/opt B_Z_deprotonated | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31G(D) LANL2DZ GENECP | -2754.09300659; Eh | |||
 | 6-Apr-2022 | /deprotonated/opt C_E_deprotonated | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31G(D) LANL2DZ GENECP | -3099.70054785; Eh | |||
 | 6-Apr-2022 | /deprotonated/opt C_Z_deprotonated | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31G(D) LANL2DZ GENECP | -3099.75749640; Eh | |||
 | 6-Apr-2022 | /deprotonated/opt MC_deprotonated | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31G(D) LANL2DZ GENECP | -2754.15239340; Eh | |||
 | 6-Apr-2022 | /deprotonated/opt/Single_Points B_E_deprotonated_SP | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -2754.8870856; Eh | |||
 | 6-Apr-2022 | /deprotonated/opt/Single_Points B_Z_deprotonated_SP | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -2754.8907518; Eh | |||
 | 6-Apr-2022 | /deprotonated/opt/Single_Points C_E_deprotonated_SP | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -3100.6237296; Eh | |||
 | 6-Apr-2022 | /deprotonated/opt/Single_Points C_Z_deprotonated_SP | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -2754.9469406; Eh | |||
 | 6-Apr-2022 | /deprotonated/opt/Single_Points MC_deprotonated_SP | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -2754.9469406; Eh | |||
 | 6-Apr-2022 | /pKa HEdot | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UwB97XD | 6-31+G(D,P) GEN | -861.662173993; Eh | |||
 | 6-Apr-2022 | /pKa HEH+dot | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UwB97XD | 6-31+G(D,P) GEN | -862.106696826; Eh | |||
 | 6-Apr-2022 | /pKa THF | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D,P) GEN | -232.399543801; Eh | |||
 | 6-Apr-2022 | /pKa THF-H+ | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D,P) GEN | -232.821797488; Eh | |||
 | 6-Apr-2022 | /pKa/Single_Points HEdot_SP | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UwB97XD | 6-311++G(D,P) GEN | -861.8521253; Eh | |||
 | 6-Apr-2022 | /pKa/Single_Points HEH+dot_SP | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UwB97XD | 6-311++G(D,P) GEN | -862.2952296; Eh | |||
 | 6-Apr-2022 | /pKa/Single_Points THF-H+_SP | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++G(D,P) GEN | -232.8699151; Eh | |||
 | 6-Apr-2022 | /pKa/Single_Points THF_SP | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | 6-31+G(D,P) | -232.815549450; Eh | |||
 | 6-Apr-2022 | /pKas HEdot | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UPBEPBE | 6-31+G(D,P) GEN | -860.938887025; Eh | |||
 | 6-Apr-2022 | /pKas HEH+dot | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UPBEPBE | 6-31+G(D,P) GEN | -861.373201218; Eh |