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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
29-Sep-2021 | Reactants_R | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | SDD SDD/DEF2TZV | -2507.50044392; Eh | ||||
29-Feb-2016 | LO-int2a1-cis | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -1998.47148795; Eh | ||||
29-Feb-2016 | Int2a1-trans | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -1998.45945610; Eh | ||||
29-Feb-2016 | Scan2a1-trans | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G* | -1998.40004869; Eh | ||||
17-Jul-2019 | COD | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G** GEN | -312.015145030; Eh | ||||
29-Feb-2016 | Int4b-trans | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -2652.71858804; Eh | ||||
29-Feb-2016 | Int3b2-trans | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -2652.74135845; Eh | ||||
29-Feb-2016 | Int4b-cis | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -2652.73233618; Eh | ||||
29-Feb-2016 | Int3b2-cis | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -2652.75013797; Eh | ||||
29-Feb-2016 | Scan4b-cis | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-31G* | -2652.00212889; Eh |
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Subject
- 800 Homogeneous catalysis
- 598 Carbon dioxide fixation
- 498 Reaction mechanisms
- 437 Alcohols
- 424 Aluminum
- 424 Cyclic carbonates
- 424 Epoxy-alcohols
- 424 Glycidol
- 424 IR spectroscopy
- 424 NMR spectroscopy
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