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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 30-Jan-2019 | /Gas_Opt/M06_2X/TS_isom TS_isom | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | 6-311G** | -1690.41348352; Eh | |||
![]() | 30-Jan-2019 | /Gas_Opt/M06_2X/TS3 TS3 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | 6-311G** | -1690.40908375; Eh | |||
![]() | 30-Jan-2019 | /Gas_Opt/M06_2X/TS2 TS2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | 6-311G** | -1690.42452263; Eh | |||
![]() | 30-Jan-2019 | /Gas_Opt/M06_2X/TS1 TS1 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | 6-311G** | -1501.81137603; Eh | |||
![]() | 1-Dec-2017 | /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/M062X/TS TS | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | - | -2103.15716984; Eh | |||
![]() | 18-Apr-2017 | /M06-2X TS2_without_OPh_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | LanL2DZ; 6-311G** | -2009.50778624; Eh | |||
![]() | 18-Apr-2017 | /M06-2X TS2_adduct_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | LanL2DZ; 6-311G** | -2478.66050018; Eh | |||
![]() | 18-Apr-2017 | /M06-2X TS-iso2_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | LanL2DZ; 6-311G** | -1616.27706235; Eh | |||
![]() | 18-Apr-2017 | /M06-2X TS1_mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | LanL2DZ; 6-311G** | -961.758810942; Eh | |||
![]() | 18-Apr-2017 | /M06-2X TS2_without_OPh_mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | LanL2DZ; 6-311G** | -1548.43182484; Eh |
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