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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/TS3 TS3r | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -2882.58336425; Eh | |||
![]() | 26-Dec-2022 | /mechanism_and_profile/TS3 TS3s_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -2883.5048972; Eh | |||
![]() | 26-Dec-2022 | /mechanism_and_profile/TS3 TS3s | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -2882.57410746; Eh | |||
![]() | 26-Dec-2022 | /mechanism_and_profile/I3 I3-1-lowest | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1918.73698598; Eh | |||
![]() | 26-Dec-2022 | /mechanism_and_profile/I3 I3-1-lowest_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -1919.3986985; Eh | |||
![]() | 26-Feb-2024 | ch3h2o-i-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G* GENECP | -127.734600141; Eh | |||
![]() | 26-Feb-2024 | ch3i-nch-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G* GENECP | -144.757328238; Eh | |||
![]() | 26-Feb-2024 | ch3i-s-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G* GENECP | -449.716247513; Eh | |||
![]() | 26-Dec-2022 | /mechanism_and_profile/I3 I3-2 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1918.73688109; Eh | |||
![]() | 26-Dec-2022 | /mechanism_and_profile/I3 I3-2_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -1919.3984802; Eh |
Results 6161-6170 of 15270 (Search time: 0.005 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