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Bad Calculated Bond Lengths

List of molecules with calculated bond lengths that differ by more than 0.050 Å from experimental bond lengths.

Calculated at MP2=FULL/cc-pVQZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.306 -107.194
Be2 Beryllium diatomic rBeBe 2.460 1.992 -0.468
GaP Gallium monophosphide rPGa 2.450 2.021 -0.429
GaP Gallium monophosphide rPGa 2.450 2.021 -0.429
GaP Gallium monophosphide rPGa 2.450 2.021 -0.429
GaP Gallium monophosphide rPGa 2.450 2.021 -0.429
NH3NH3 Ammonia Dimer rCC 1.394 0.997 -0.397
NH3NH3 Ammonia Dimer rCC 1.394 1.008 -0.386
NH3NH3 Ammonia Dimer rCC 1.389 1.003 -0.386
NH3NH3 Ammonia Dimer rCC 1.389 1.010 -0.379
AlP Aluminum monophosphide rAlP 2.400 2.022 -0.378
AlP Aluminum monophosphide rAlP 2.400 2.022 -0.378
AlP Aluminum monophosphide rAlP 2.400 2.022 -0.378
GaP Gallium monophosphide rPGa 2.110 2.416 0.306
GaP Gallium monophosphide rPGa 2.110 2.416 0.306
GaP Gallium monophosphide rPGa 2.110 2.416 0.306
GaP Gallium monophosphide rPGa 2.110 2.416 0.306
Al2 Aluminum diatomic rAlAl 2.701 2.396 -0.305
Mg2 Magnesium diatomic rMgMg 3.891 4.169 0.279
AlP Aluminum monophosphide rAlP 2.400 2.157 -0.243
AlP Aluminum monophosphide rAlP 2.400 2.157 -0.243
AlP Aluminum monophosphide rAlP 2.400 2.157 -0.243
AlP Aluminum monophosphide rAlP 2.260 2.022 -0.238
AlP Aluminum monophosphide rAlP 2.260 2.022 -0.238
AlP Aluminum monophosphide rAlP 2.260 2.022 -0.238
GaP Gallium monophosphide rPGa 2.250 2.021 -0.229
GaP Gallium monophosphide rPGa 2.250 2.021 -0.229
GaP Gallium monophosphide rPGa 2.250 2.021 -0.229
GaP Gallium monophosphide rPGa 2.250 2.021 -0.229
B2 Boron diatomic rBB 1.590 1.369 -0.221
GaP Gallium monophosphide rPGa 2.240 2.021 -0.219
GaP Gallium monophosphide rPGa 2.240 2.021 -0.219
GaP Gallium monophosphide rPGa 2.240 2.021 -0.219
GaP Gallium monophosphide rPGa 2.240 2.021 -0.219
AlP Aluminum monophosphide rAlP 2.220 2.022 -0.198
AlP Aluminum monophosphide rAlP 2.220 2.022 -0.198
AlP Aluminum monophosphide rAlP 2.220 2.022 -0.198
Si2 Silicon diatomic rSiSi 2.246 2.055 -0.191
GaP Gallium monophosphide rPGa 2.240 2.416 0.176
GaP Gallium monophosphide rPGa 2.240 2.416 0.176
GaP Gallium monophosphide rPGa 2.240 2.416 0.176
GaP Gallium monophosphide rPGa 2.240 2.416 0.176
GaP Gallium monophosphide rPGa 2.250 2.416 0.166
GaP Gallium monophosphide rPGa 2.250 2.416 0.166
GaP Gallium monophosphide rPGa 2.250 2.416 0.166
GaP Gallium monophosphide rPGa 2.250 2.416 0.166
Be2 Beryllium diatomic rBeBe 2.460 2.623 0.163
CH3CH2O Ethoxy radical rCC 1.521 1.371 -0.150
FO Oxygen monofluoride rFO 1.354 1.499 0.145
NaH sodium hydride rNaH 1.887 1.766 -0.120
NaH sodium hydride rNaH 1.887 1.767 -0.120
Na2 Sodium diatomic rNaNa 3.079 2.965 -0.114
BC boron monocarbide rBC 1.491 1.381 -0.111
AlP Aluminum monophosphide rAlP 2.260 2.157 -0.103
AlP Aluminum monophosphide rAlP 2.260 2.157 -0.103
AlP Aluminum monophosphide rAlP 2.260 2.157 -0.103
GaCl3 Gallium trichloride rClGa 2.180 2.079 -0.102
VO Vanadium monoxide rVO 1.589 1.489 -0.101
SiP Silicon monophosphide rSiP 2.078 1.986 -0.092
GaP Gallium monophosphide rPGa 2.110 2.021 -0.089
GaP Gallium monophosphide rPGa 2.110 2.021 -0.089
GaP Gallium monophosphide rPGa 2.110 2.021 -0.089
GaP Gallium monophosphide rPGa 2.110 2.021 -0.089
NS Mononitrogen monosulfide rNS 1.497 1.410 -0.087
B2 Boron diatomic rBB 1.590 1.509 -0.081
B2 Boron diatomic rBB 1.590 1.510 -0.080
Ar2 Argon dimer rArAr 3.758 3.837 0.079
GaO Gallium monoxide rOGa 1.743 1.665 -0.078
Ne2 Neon dimer rNeNe 3.100 3.178 0.078
PS phosphorus sulfide rPS 1.900 1.825 -0.075
C2 Carbon diatomic rCC 1.243 1.309 0.066
C2 Carbon diatomic rCC 1.243 1.309 0.066
AlP Aluminum monophosphide rAlP 2.220 2.157 -0.063
AlP Aluminum monophosphide rAlP 2.220 2.157 -0.063
AlP Aluminum monophosphide rAlP 2.220 2.157 -0.063
C3H5 Allyl radical rCC 1.428 1.366 -0.062
CP Carbon monophosphide rCP 1.562 1.502 -0.060
SiC silicon monocarbide rCSi 1.722 1.665 -0.057
SiC silicon monocarbide rCSi 1.722 1.665 -0.057
NCl nitrogen monochloride rNCl 1.611 1.554 -0.057
LiCl- lithium chloride anion rLiCl 2.180 2.125 -0.055
GaH Gallium monohydride rHGa 1.663 1.608 -0.055
SiN Silicon nitride rSiN 1.575 1.521 -0.054
Ne2+ Neon dimer cation rNeNe 1.765 1.711 -0.054
ScH Scandium monohydride rHSc 1.775 1.721 -0.054
BH Boron monohydride rBH 1.232 1.179 -0.053
SiH2 silicon dihydride rSiH 1.514 1.462 -0.053
NaLi lithium sodium rLiNa 2.889 2.837 -0.052
CN Cyano radical rCN 1.172 1.121 -0.050
CN Cyano radical rCN 1.172 1.121 -0.050
90 molecules.