Browsing by Subject Copolymerization
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
17-Oct-2016 | /Bimetallic/Carbonyl/Int_p Int_p | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -3178.71794276; Eh | ||||
17-Oct-2016 | /Bimetallic/Carbonyl/Int_p/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -3178.77816569; Eh | ||||
17-Oct-2016 | /Bimetallic/Carbonyl/Product Product | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -1999.17070277; Eh | ||||
17-Oct-2016 | /Bimetallic/Carbonyl/Product/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -1999.22628391; Eh | ||||
17-Oct-2016 | /Bimetallic/Carbonyl/TS_p TS_p | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -3178.70363461; Eh | ||||
17-Oct-2016 | /Bimetallic/Carbonyl/TS_p/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -3178.76116781; Eh | ||||
17-Oct-2016 | /Bimetallic/IC_p IC_p | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -3178.73139485; Eh | ||||
17-Oct-2016 | /Bimetallic/IC_p/NBO NBO | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -3178.73139481; Eh | ||||
17-Oct-2016 | /Bimetallic/IC_p/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -3178.78898592; Eh | ||||
17-Oct-2016 | /Bimetallic/Insertion_2CO2/polycho/alternativo/ts_isom/6_31G/scan scan | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-31G* | -2187.13033986; Eh | ||||
17-Oct-2016 | /Bimetallic/Insertion_2CO2/polycho/ts_isom/6_31G/prova3 prova3 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-31G* | -2187.11742392; Eh | ||||
17-Oct-2016 | /Bimetallic/Insertion_2CO2/polycho/ts_isom/6_31G/scan scan | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-31G* | -2187.12942303; Eh | ||||
17-Oct-2016 | /Bimetallic/O_Al/Int_p Int_p | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -3178.70893864; Eh | ||||
17-Oct-2016 | /Bimetallic/O_Al/Int_p/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -3178.77051127; Eh | ||||
17-Oct-2016 | /Bimetallic/O_Al/Product Product | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -1999.15423797; Eh | ||||
17-Oct-2016 | /Bimetallic/O_Al/Product/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -1999.21097203; Eh | ||||
17-Oct-2016 | /Bimetallic/O_Al/TS_p TS_p | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -3178.70491373; Eh | ||||
17-Oct-2016 | /Bimetallic/O_Al/TS_p/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -3178.76355040; Eh | ||||
17-Oct-2016 | /Cyclic_Carbonate/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | - | -498.298945768; Eh | ||||
17-Oct-2016 | /Cyclic_Carbonate/TS_CC TS_CC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -1689.36701892; Eh |