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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/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 | ||||
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/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/IC/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-311G** | -1490.3829328; Eh | ||||
30-Jan-2019 | /Gas_Opt/M06_2X/FC/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-311G** | -1678.9856348; Eh | ||||
30-Jan-2019 | /Gas_Opt/M06_2X/FC FC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-311G** | -1678.96329309; Eh | ||||
30-Jan-2019 | /Gas_Opt/M06_2X/IC IC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-311G** | -1490.36750013; 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 |
Results 11-20 of 68 (Search time: 0.001 seconds).