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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/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 | ||||
| 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 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 |
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Subject
- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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