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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/IC IC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-311G** | -1490.41004360; Eh | |||
![]() | 30-Jan-2019 | /Solv_Opt/M06_2x/Reactants/Epoxyhexane Epoxyhexane | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -310.992191173; Eh | |||
![]() | 30-Jan-2019 | /Solv_Opt/M06_2x/Reactants/Iodide Iodide | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RM062X | - | -11.5129824486; Eh | |||
![]() | 30-Jan-2019 | /Solv_Opt/M06_2x/Reactants/CO2 CO2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -188.565876230; Eh | |||
![]() | 30-Jan-2019 | /Gas_Opt/M06_2X/CC/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | - | -499.594888; Eh | |||
![]() | 30-Jan-2019 | /Gas_Opt/M06_2X/Int1 Int1 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-311G** | -1501.84763915; Eh | |||
![]() | 30-Jan-2019 | /Gas_Opt/M06_2X/Int1/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-311G** | -1501.9059335; Eh | |||
![]() | 30-Jan-2019 | /Gas_Opt/M06_2X/Int2 Int2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-311G** | -1690.43456982; Eh | |||
![]() | 30-Jan-2019 | /Gas_Opt/M06_2X/Int2/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-311G** | -1690.4938476; Eh | |||
![]() | 30-Jan-2019 | /Gas_Opt/M06_2X/IC/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-311G** | -1490.3829328; Eh |
Results 11-20 of 68 (Search time: 0.002 seconds).