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CBr Bond Length
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Calibration of the ropt = MP2/6-311+G(2d,p) model for calculation of approximate equilibrium CBr bond lengths.
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Linear regression: ~ re (Å) = 0.99938 × ropt - 0.00918, RSD = 0.0009 Å |
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Table 1. CBr Bond Lengths (Å). ropt
= MP2/6-311+G(2d,p) |
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Molecule |
re |
ropt
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~ re |
|re - ~ re| |
Ref. |
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BrCN |
1.78750 |
1.7970 |
1.7887 |
0.0012 |
[1]
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HCCBr |
1.7908 |
1.8020 |
1.7917 |
0.0009 |
[2]
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CH2Br2 |
1.9235 |
1.9339 |
1.9236 |
0.0001 |
[3] |
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CH3Br |
1.9340 |
1.9443 |
1.9339 |
0.0001 |
[4] |
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AVG |
0.0006 |
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RMS |
0.0008 |
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[1] F.Tamassia, C.Delgi Esposti, L.Dore, and G.Cazzoli, J.Mol.Spectrosc. 174,59(1995).
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[2] R.J.Berry and M.D.Harmony, Struct.Chem. 1,49(1989).
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[3] R.W.Davis and M.C.L.Gerry, J.Mol.Spectrosc. 109,269(1985).
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[4] G.Graner, J.Mol.Spectrosc. 90,394(1981).
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Table of Contents |
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Lille_CBr_P.html |
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Last
Modified 19 May 2015 |
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