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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
26-Dec-2022 | /NLE H2O | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) GENECP | -76.4135204481; Eh | ||||
4-Sep-2023 | b3lypSP_I5 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1061.4361902; Eh | ||||
4-Sep-2023 | b3lypSP_I4 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1061.4383142; Eh | ||||
4-Jan-2023 | /C6F5_Bpin/PhI Cu_Phen_C6F5_Ph_I_trans | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GEN | -1739.92286729; Eh | ||||
4-Jan-2023 | /C6F5_Bpin/PhI RETS | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G* SDD GEN | -1739.9427057; Eh | ||||
26-Dec-2022 | /dispersion_interaction/pro-S Complex_opt_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -2512.1945566; Eh | ||||
26-Dec-2022 | /dispersion_interaction/pro-R Complex_opt_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -2512.197126; Eh | ||||
26-Dec-2022 | /dispersion_interaction/pro-R TS_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -2883.409343; Eh | ||||
26-Dec-2022 | /dispersion_interaction/pro-R Base_opt_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -371.1985184; Eh | ||||
26-Dec-2022 | /NLE HFIP2_ | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) GENECP | -1579.11764305; Eh |
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Subject
- 379 Homogeneous catalysis
- 340 Copper
- 292 Nickel
- 259 Reaction mechanisms
- 236 Organometallic catalysis
- 236 Propargylic Substitution
- 210 Gold
- 206 SN2
- 206 Transition states
- 198 Alkyne trimerisation
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Method
- 3 TD-FC