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CC Triple Bond Length
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Calibration of the ropt =
MP2/6-311+G(3df,3pd) model for calculation of approximate equilibrium
acetylenic CC triple bond lengths. |
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Figure 1. ropt versus
re (or rmrho) bond lengths PDF |
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Linear regression: ~ re (Å)
= 0.75655 × ropt + 0.28594, RSD = 0.0006 Å |
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Table 1. CC Triple Bond
Lengths (Å). ropt = MP2/6-311+G(3df,3pd) |
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Molecule |
re |
ropt |
~ re |
|re - ~ re| |
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HCCF |
1.1961 |
1.2036 |
1.1966 |
0.0004 |
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HCCH |
1.2024 |
1.2106 |
1.2018 |
0.0006 |
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HCCCl |
1.2030 |
1.2120 |
1.2029 |
0.0001 |
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HCCNC |
1.2032 |
1.2114 |
1.2024 |
0.0008 |
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HCCBr |
1.2036 |
1.2140 |
1.2044 |
0.0008 |
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HCCCH3 |
1.204 |
1.2134 |
1.2039 |
0.000 |
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HCCCN |
1.2058 |
1.2162 |
1.2060 |
0.0002 |
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AVG |
0.0004 |
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RMS |
0.0005 |
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References for the re
structures are given on the following pages:
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HCCF |
HCCH |
HCCCl |
HCCNC |
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HCCBr |
HCCCH3 |
HCCCN |
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Table of Contents |
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Lille_CCtriple_bigpop.html |
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Last
Modified 9 Dec 2009 |
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