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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 18-Apr-2017 | /M06-2X TS2_with_OPh_mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | LanL2DZ; 6-311G** | -1855.37897623; Eh | |||
![]() | 18-Apr-2017 | /M06-2X TS2_with_OPh_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | LanL2DZ; 6-311G** | -2316.42199221; Eh | |||
![]() | 18-Apr-2017 | /M06-2X TS-iso1_mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | LanL2DZ; 6-311G** | -961.824803160; Eh | |||
![]() | 18-Apr-2017 | /M06-2X TS2_adduct_mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | LanL2DZ; 6-311G** | -2017.62439738; Eh | |||
![]() | 18-Apr-2017 | /M06-2X TS-iso1_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | LanL2DZ; 6-311G** | -1422.88848227; Eh | |||
![]() | 18-Apr-2017 | /M06-2X TS1_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | LanL2DZ; 6-311G** | -1422.83475418; Eh | |||
![]() | 18-Apr-2017 | /M06-2X Na | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | - | -162.149036826; Eh | |||
![]() | 18-Apr-2017 | /M06-2X TS3_mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | LanL2DZ; 6-311G** | -1155.21478182; Eh | |||
![]() | 18-Apr-2017 | /M06-2X TS_form_adduct | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | 6-311G** | -1055.75535495; Eh | |||
![]() | 30-Jan-2019 | /Solv_Opt/M06_2x/TS2 TS2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | 6-311G** | -1690.50361890; Eh |
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- 31 RCCSD