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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 30-Jan-2019 | /Solv_Opt/M06_2x/TS_isom TS_isom | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | 6-311G** | -1690.50463167; Eh | |||
![]() | 30-Jan-2019 | /Solv_Opt/M06_2x/TS1 TS1 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | 6-311G** | -1501.90504820; Eh | |||
![]() | 30-Jan-2019 | /Solv_Opt/M06_2x/TS3 TS3 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | 6-311G** | -1690.49440606; Eh | |||
![]() | 24-Jul-2019 | /m062x/toluene ts2 | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | 6-311+G(D,P) | -2955.97091846; Eh | |||
![]() | 24-Jul-2019 | /m062x/toluene ts1 | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | 6-311+G(D,P) | -2955.94593729; Eh | |||
![]() | 24-Jul-2019 | /m062x/propylene_carbonate ts2 | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | 6-311+G(D,P) | -2955.99937839; Eh | |||
![]() | 24-Jul-2019 | /m062x/propylene_carbonate ts1 | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | 6-311+G(D,P) | -2955.97413196; Eh | |||
![]() | 10-Jan-2020 | TS1_M062X_tol | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | 6-311+G(D,P) | -3170.16687491; Eh | |||
![]() | 10-Jan-2020 | TS2_M062X_tol | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | 6-311+G(D,P) | -3170.17665655; Eh | |||
![]() | 10-Jan-2020 | TS1_M062X_pca | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | 6-311+G(D,P) | -3170.18591934; Eh |
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- 31 RCCSD