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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/CC CC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -499.584668993; Eh | ||||
30-Jan-2019 | /Gas_Opt/M06_2X/Reactants/Cat/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-311G** | -1179.3427483; Eh | ||||
30-Jan-2019 | /Gas_Opt/M06_2X/Reactants/Cat Cat | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-311G** | -1179.32377137; Eh | ||||
30-Jan-2019 | /Gas_Opt/M06_2X/Int2_l Int2_l | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-311G** | -1690.43098369; Eh | ||||
30-Jan-2019 | /Gas_Opt/M06_2X/Int2_l/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-311G** | -1690.4942457; 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/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/Reactants/CO2/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | - | -188.5726473; 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 |
Results 21-30 of 68 (Search time: 0.002 seconds).