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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/NMR/BP86/OMe/Glycidol_Me/Glycidol_3/NMR NMR | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | - | -307.742373390; Eh | ||||
1-Dec-2017 | /NMR_IR/IR/BP86/HCarb2 HCarb2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | - | -2027.46112978; Eh | ||||
1-Dec-2017 | /NMR_IR/IR/BP86/Carbonate_Water/HCarb_Water/Frozen Frozen | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | - | -2103.91836151; Eh | ||||
1-Dec-2017 | /NMR_IR/IR/wB97xD/Product/BP86 BP86 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | - | -457.083650403; Eh | ||||
1-Dec-2017 | /NMR_IR/IR/BP86/TBD_CO2/Freq Freq | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | - | -627.455792855; Eh | ||||
1-Dec-2017 | /NMR_IR/IR/BP86/HCarb HCarb | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | - | -2027.46121012; Eh | ||||
1-Dec-2017 | /NMR_IR/IR/BP86/TBDH_HCO3/Opt_Freq Opt_Freq | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | - | -704.104642814; Eh | ||||
1-Dec-2017 | /NMR_IR/IR/BP86/CarbH_Eq CarbH_Eq | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | - | -2027.44955854; Eh | ||||
1-Dec-2017 | /NMR_IR/IR/BP86/Carbonate_Water Carbonate_Water | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | - | -2103.93757379; Eh | ||||
1-Dec-2017 | /NMR_IR/IR/BP86/Product Product | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | - | -457.083650403; Eh |
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