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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
1-Dec-2017 | /NMR_IR/IR/wB97xD/HCarb2/H_Bond H_Bond | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2026.90452692; Eh | ||||
1-Dec-2017 | /NMR_IR/IR/wB97xD/HCarb2/No_H No_H | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2026.90741120; Eh | ||||
1-Dec-2017 | /NMR_IR/IR/wB97xD/HCarb2/H_Bond/Frozen Frozen | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2026.90171701; Eh | ||||
1-Dec-2017 | /NMR_IR/IR/wB97xD/Product/Cyclohexane Cyclohexane | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -456.921468358; Eh | ||||
1-Dec-2017 | /NMR_IR/IR/wB97xD/Product/wB97xD wB97xD | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -456.932272340; Eh | ||||
1-Dec-2017 | /NMR_IR/IR/wB97xD/CarbH_Eq/Restart Restart | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2026.89122380; Eh | ||||
1-Dec-2017 | /NMR_IR/IR/wB97xD/HCarb/Gas Gas | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2026.86658287; Eh | ||||
1-Dec-2017 | /NMR_IR/IR/wB97xD/HCarb/Cyclohexane Cyclohexane | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2026.88457210; Eh | ||||
1-Dec-2017 | /NMR_IR/IR/wB97xD/HCarb HCarb | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2026.90049291; Eh | ||||
1-Dec-2017 | /NMR_IR/IR/wB97xD/HCarb/Free Free | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -456.894721718; Eh |
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