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CCl Bond Length
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Calibration of the ropt
= MP2/aug-cc-pVTZ(G03) model for calculation of approximate equilibrium CCl bond lengths. |
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Figure 1. ropt versus re (or rmrho) PDF
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Linear regression: ~ re (Å) = 0.99872 × ropt - 0.000974, RSD = 0.0021 Å |
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Table 1. CCl Bond Lengths (Å). ropt
= MP2/aug-cc-pVTZ(G03) |
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Molecule |
re |
ropt
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~ re |
|re - ~ re| |
Ref. |
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ClCN |
1.6290 |
1.6314 |
1.6283 |
0.0007 |
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HCCCl |
1.6353 |
1.6386 |
1.6355 |
0.0002 |
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S=CFCl |
1.7133 |
1.7193 |
1.7161 |
0.0028 |
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c-FHC=CHCl |
1.715 |
1.7147 |
1.7115 |
0.003 |
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O=CFCl |
1.7209 |
1.7247 |
1.7215 |
0.0006 |
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H2C=CCl2 |
1.721 |
1.7219 |
1.7187 |
0.002 |
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S=CCl2 |
1.722 |
1.7300 |
1.7268 |
0.005 |
[1] |
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H2C=CHCl |
1.7263 |
1.7283 |
1.7251 |
0.0012 |
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O=CCl2 |
1.7381 |
1.7425 |
1.7393 |
0.0012 |
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CHCl3 |
1.760 |
1.7630 |
1.7597 |
0.000 |
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CH2Cl2 |
1.7636 |
1.7674 |
1.7641 |
0.0005 |
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O=CHCl |
1.7650 |
1.7678 |
1.7646 |
0.0004 |
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CH3Cl |
1.7760 |
1.7798 |
1.7766 |
0.0006 |
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H3C-CH2Cl |
1.7888 |
1.7916 |
1.7883 |
0.0005 |
[2] |
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AVG |
0.0014 |
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RMS |
0.0019 |
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[1] M.Nakata, T.Fukuyama, and K.Kuchitsu, J.Mol.Struct. 81,121(1982). |
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[2] H.S.Tam, J.-I.Choe, M.D.Harmony, J.Phys.Chem. 95,9267(1991). |
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References not given above are given on the following pages: |
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ClCN |
HCCCl |
S=CFCl |
c-FHC=CHCl |
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O=CFCl |
H2C=CCl2 |
H2C=CHCl |
O=CCl2 |
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CHCl3 |
CH2Cl2 |
O=CHCl |
CH3Cl |
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Table of Contents |
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Lille_CCl.html |
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Last
Modified 16 Oct 2006 |
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