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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 26-Dec-2022 | /mechanism_and_profile/I4 I4-2_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -1919.3790247; Eh | |||
![]() | 26-Dec-2022 | /other_bases/DABCO DABCO-proS-2-lowest | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -2856.85698390; Eh | |||
![]() | 26-Dec-2022 | /mechanism_and_profile/I4 I4-4-lowest_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -1919.3812859; Eh | |||
![]() | 26-Dec-2022 | /other_bases/DABCO DABCO-proS-2-lowest_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -2857.766375; Eh | |||
![]() | 26-Feb-2024 | ch3h2o-OTf-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -1077.96987198; Eh | |||
![]() | 26-Feb-2024 | ch3c6h4ome-oTf-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -1347.85201137; Eh | |||
![]() | 26-Feb-2024 | ch3ph3-OTf-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -1344.68589409; Eh | |||
![]() | 26-Feb-2024 | ch3nch-oTf-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -1094.96760277; Eh | |||
![]() | 26-Dec-2022 | /other_bases/TEA TEA-proR-1-lowest | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -2803.94320669; Eh | |||
![]() | 26-Dec-2022 | /other_bases/TEA TEA-proR-1-lowest_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -2804.8412866; Eh |
Results 6181-6190 of 15345 (Search time: 0.006 seconds).
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Subject
- 3466 Conformation analysis
- 3466 N-Oxides
- 3466 Nanostructures
- 3466 Supramolecular chemistry
- 666 1,3-Dipolar cycloaddition
- 666 Allenes
- 666 Gold catalysis
- 666 Regioselectivity
- 588 Copper
- 526 Mechanochemistry
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Method
- 16 TD-FC
- 12 RCAM-B3LYP