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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 7-Apr-2019 | /Catalytic_cycle_1 T_scis_strans_Cinn | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -422.470454513; Eh | |||
![]() | 7-Apr-2019 | /Catalytic_cycle_1 2-ChloroTropone | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -804.581464676; Eh | |||
![]() | 7-Apr-2019 | /Catalytic_cycle_1 scisECinnamaldehyde | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -422.484068737; Eh | |||
![]() | 13-Sep-2023 | tame4_H2eta1_aq | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G* SDD GENECP | -217.673038118; Eh | |||
![]() | 13-Sep-2023 | zrcl5-H2eta1_vacuum1 | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RB3LYP | 6-31+G* SDD GENECP | -2349.66847119; Eh | |||
![]() | 13-Sep-2023 | ticl3_H2eta1_vacuum1 | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RB3LYP | 6-31+G* SDD GENECP | -1439.97325660; Eh | |||
![]() | 13-Sep-2023 | nbnh24-H2eta1_vacuum | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* SDD GENECP | -281.883825414; Eh | |||
![]() | 13-Sep-2023 | mosh3_H2eta1_vacuum | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* SDD GENECP | -1265.51951634; Eh | |||
![]() | 13-Sep-2023 | ircoph32_H2eta1_vacuum1 | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RB3LYP | 6-31+G* SDD GENECP | -905.021697627; Eh | |||
![]() | 13-Sep-2023 | fecl2-H2eta1_vacuum | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | UB3LYP | 6-31+G* SDD GENECP | -1045.23427025; Eh |
Results 351-360 of 705 (Search time: 0.002 seconds).
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Subject
- 323 Reaction mechanisms
- 310 C-H activation
- 228 Transition metals
- 227 Photocatalysis
- 194 Annulation
- 194 Asymmetric catalysis
- 194 Cycloaddition
- 194 Microkinetic model
- 194 NHC catalysis
- 186 Cross-coupling
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- 705 Gaussian
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