Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Species | Name | Bond type | Bond Length (Å) | ||
---|---|---|---|---|---|
Experimental | Calculated | Difference | |||
Na2 | Sodium diatomic | rNaNa | 3.079 | 1.953 | -1.125 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.851 | 0.696 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.510 | 0.417 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.539 | 0.384 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.070 | -0.380 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.070 | -0.380 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.070 | -0.380 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.070 | -0.380 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.063 | -0.337 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.063 | -0.337 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.063 | -0.337 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.424 | 0.314 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.424 | 0.314 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.424 | 0.314 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.424 | 0.314 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.971 | -0.245 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.311 | 0.235 |
Si2H2 | disilyne | rSiH | 1.668 | 1.444 | -0.224 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.114 | 0.216 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.185 | -0.215 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.185 | -0.215 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.185 | -0.215 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.185 | -0.215 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.185 | -0.215 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.185 | -0.215 |
ONNO | NO dimer | rNN | 2.236 | 2.028 | -0.209 |
NaO | sodium monoxide | rONa | 2.052 | 1.850 | -0.201 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.063 | -0.197 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.063 | -0.197 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.063 | -0.197 |
Si2H2 | disilyne | rSiH | 1.668 | 1.473 | -0.195 |
NaF | sodium fluoride | rNaF | 1.926 | 1.737 | -0.189 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.424 | 0.184 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.424 | 0.184 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.424 | 0.184 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.424 | 0.184 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.070 | -0.180 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.070 | -0.180 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.070 | -0.180 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.070 | -0.180 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.424 | 0.174 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.424 | 0.174 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.424 | 0.174 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.424 | 0.174 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.070 | -0.170 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.070 | -0.170 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.070 | -0.170 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.070 | -0.170 |
S3 | Sulfur trimer | rSS | 1.917 | 2.082 | 0.165 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.063 | -0.157 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.063 | -0.157 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.063 | -0.157 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.213 | 0.116 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.213 | 0.116 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.099 | -0.114 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.099 | -0.114 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.099 | -0.114 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.099 | -0.114 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.102 | -0.113 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.110 | -0.105 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.403 | 0.083 |
NaCl | Sodium Chloride | rNaCl | 2.361 | 2.278 | -0.082 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.185 | -0.075 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.185 | -0.075 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.185 | -0.075 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.185 | -0.075 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.185 | -0.075 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.185 | -0.075 |
NaS | Sodium sulfide | rNaS | 2.489 | 2.415 | -0.074 |
B2 | Boron diatomic | rBB | 1.590 | 1.516 | -0.074 |
C2 | Carbon diatomic | rCC | 1.243 | 1.313 | 0.070 |
GaO | Gallium monoxide | rOGa | 1.743 | 1.679 | -0.064 |
NaLi | lithium sodium | rLiNa | 2.889 | 2.826 | -0.063 |
GaH | Gallium monohydride | rGaH | 1.663 | 1.606 | -0.057 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.309 | 0.056 |
HCF | Fluoromethylene | rCH | 1.138 | 1.084 | -0.054 |
Ne2+ | Neon diatomic cation | rNeNe | 1.765 | 1.712 | -0.053 |
GeH2 | germylene | rGeH | 1.588 | 1.538 | -0.051 |
BN | boron nitride | rBN | 1.325 | 1.275 | -0.050 |