Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCSD(T)/3-21G
25 | ||||||||||||||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
0.90 | 1.00 | 1.10 | 1.20 | 1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.129 | 0.302 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCOOHH2O | Formic acid water dimer | 0.992 |
Highest value | H2OH2CO | water formaldehyde dimer | 1.960 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H2O | Water | 0.994 | 1 | 2 |
0.994 | 1 | 3 | ||
HOF | Hypofluorous acid | 1.008 | 1 | 2 |
HOCl | hypochlorous acid | 1.010 | 1 | 2 |
H2OH2O | water dimer | 0.997 | 1 | 2 |
1.831 | 1 | 3 | ||
0.993 | 2 | 4 | ||
0.994 | 3 | 5 | ||
0.994 | 3 | 6 | ||
H2ONH3 | Water Ammonia Dimer | 1.005 | 1 | 2 |
0.994 | 2 | 4 | ||
H2OH2CO | water formaldehyde dimer | 0.995 | 1 | 2 |
1.960 | 1 | 3 | ||
0.993 | 2 | 4 | ||
H2OCH3OH | water methanol dimer | 0.998 | 1 | 2 |
1.842 | 1 | 3 | ||
0.993 | 2 | 4 | ||
0.997 | 3 | 5 | ||
HCOOHH2O | Formic acid water dimer | 1.034 | 1 | 2 |
1.618 | 1 | 3 | ||
0.992 | 3 | 7 | ||
1.004 | 3 | 8 | ||
H2OHCOOH | Water formic acid dimer 2 | 0.995 | 1 | 2 |
0.994 | 2 | 4 | ||
1.000 | 6 | 8 |