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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 9-Nov-2018 | /vacuum/complexes omeznch3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -382.207119283; Eh | |||
![]() | 30-Sep-2021 | /Water/TS_water ch3cf3-och2ch3-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -532.197538320; Eh | |||
![]() | 8-Nov-2018 | /water/complexes aq-sime3mno3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -739.2871377; Eh | |||
![]() | 30-Sep-2021 | /Water/TS_water ch3cf3-och3-ts_6311+Gd180 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -492.868830967; Eh | |||
![]() | 9-Nov-2018 | /vacuum/complexes omewco5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -749.128024273; Eh | |||
![]() | 8-Nov-2018 | /water/complexes aq-sime3k | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -437.6092217; Eh | |||
![]() | 30-Sep-2021 | /Water/TS_water ch3cf3-cf3-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -715.439410774; Eh | |||
![]() | 8-Nov-2018 | /water/complexes aq-sime3ircoph32 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1313.4027292; Eh | |||
![]() | 9-Nov-2018 | /vacuum/complexes ometicl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -1554.33053131; Eh | |||
![]() | 24-Feb-2020 | /SupportingStructures/Benchmark/b3lyp_6311dp TS2WW | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-311++G(D,P) | -712.519524070; Eh |
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