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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 | |||
C3H6O | 2-Propen-1-ol | rOH | 0.960 | 4.051 | 3.091 |
C3H6O | 2-Propen-1-ol | rCH | 1.092 | 3.461 | 2.369 |
C3H6O | 2-Propen-1-ol | rCH | 1.091 | 2.744 | 1.653 |
C3H6O | 2-Propen-1-ol | rCH | 1.078 | 2.488 | 1.410 |
C3H6O | 2-Propen-1-ol | rCH | 1.102 | 2.339 | 1.237 |
C3H6O | 2-Propen-1-ol | rCH | 1.096 | 2.088 | 0.992 |
C3H6O | 2-Propen-1-ol | rCO | 1.428 | 2.078 | 0.650 |
C3H6O | 2-Propen-1-ol | rCC | 1.337 | 1.925 | 0.588 |
C3H6O | 2-Propen-1-ol | rCC | 1.502 | 0.959 | -0.543 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.408 | 0.333 |
C2H4O3 | trioxolane124 | rCN | 1.303 | 2.166 | 0.863 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.090 | -0.440 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.403 | 0.304 |
GaAs | Gallium arsenide | rGaAs | 2.530 | 2.417 | -0.113 |
CaO | Calcium monoxide | rOCa | 1.822 | 2.110 | 0.288 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.204 | 3.119 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.400 | 2.313 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.247 | 0.771 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.823 | 0.736 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.771 | 0.673 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.753 | 0.655 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.502 | 0.432 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.087 | -0.428 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.502 | 0.202 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.654 | 0.448 |
CuCl | Copper monochloride | rCuCl | 2.051 | 1.938 | -0.114 |
PF3 | Phosphorus trifluoride | rFP | 1.561 | 1.670 | 0.109 |
VO | Vanadium monoxide | rVO | 1.589 | 1.485 | -0.104 |
NaK | Sodium Potassium | rNaK | 3.589 | 3.415 | -0.174 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.176 | -0.274 |
Ne2 | Neon diatomic | rNeNe | 3.100 | 2.527 | -0.573 |
Cu2 | Copper diatomic | rCuCu | 2.220 | 1.984 | -0.236 |
CuF | Copper monofluoride | rCuF | 1.745 | 1.617 | -0.127 |
SeO3 | selenium trioxide | rSeO | 1.688 | 1.586 | -0.102 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.250 | 0.210 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.069 | -0.171 |
HSSSH | trisulfane | rHS | 1.344 | 2.050 | 0.706 |
CrH | Chromium hydride | rHCr | 1.655 | 1.761 | 0.106 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 2.624 | 0.164 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.581 | 0.426 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.455 | 0.137 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.186 | -0.214 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.043 | -0.177 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 3.782 | -0.109 |