Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HF/6-311+G(3df,2pd)
30 | ||||||||||||||||||||||||||||||||||
25 | ||||||||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
0.80 | 1.00 | 1.20 | 1.40 | 1.60 | 1.80 | 2.00 | 2.20 | 2.40 | 2.60 | 2.80 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.194 | 0.481 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | H2OCH3OH | water methanol dimer | 0.939 |
Highest value | H2OHCOOH | Water formic acid dimer 1 | 2.418 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
OH | Hydroxyl radical | 0.951 | 1 | 2 |
H2O | Water | 0.940 | 1 | 2 |
0.940 | 1 | 3 | ||
H2OH2O | water dimer | 0.944 | 1 | 2 |
2.089 | 1 | 3 | ||
0.939 | 2 | 4 | ||
0.941 | 3 | 5 | ||
0.941 | 3 | 6 | ||
H2ONH3 | Water Ammonia Dimer | 0.947 | 1 | 2 |
0.939 | 2 | 4 | ||
HCOOH | Formic acid | 0.946 | 2 | 5 |
H2OH2CO | water formaldehyde dimer | 0.944 | 1 | 2 |
2.119 | 1 | 3 | ||
0.939 | 2 | 4 | ||
H2OCH3OH | water methanol dimer | 0.945 | 1 | 2 |
2.057 | 1 | 3 | ||
0.939 | 2 | 4 | ||
0.939 | 3 | 5 | ||
CH3OHH2O | methanol water dimer | 0.942 | 1 | 2 |
2.097 | 1 | 3 | ||
0.941 | 3 | 5 | ||
0.941 | 3 | 6 | ||
HCOOHH2O | Formic acid water dimer | 0.955 | 1 | 2 |
1.936 | 1 | 3 | ||
0.940 | 3 | 7 | ||
0.945 | 3 | 8 | ||
H2OHCOOH | Water formic acid dimer 1 | 0.941 | 1 | 2 |
2.418 | 1 | 3 | ||
0.940 | 2 | 4 | ||
0.946 | 3 | 5 | ||
H2OHCOOH | Water formic acid dimer 2 | 0.944 | 1 | 2 |
0.939 | 2 | 4 | ||
0.946 | 6 | 8 | ||
H2OCH3OCH3 | water dimethylether dimer | 0.945 | 1 | 2 |
2.046 | 1 | 3 | ||
0.939 | 2 | 6 | ||
HCONH2CN2H4 | formamide aminomethanimine dimer | 2.062 | 5 | 8 |