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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
C4H6 1-Methylcyclopropene rCH 1.085 4.191 3.106
C4H6 1-Methylcyclopropene rCH 1.087 3.391 2.304
C4H6 1-Methylcyclopropene rCC 1.476 2.241 0.765
C4H6 1-Methylcyclopropene rCH 1.087 1.820 0.733
CH3CH2SH ethanethiol rCH 1.095 1.813 0.718
CH3CH2SH ethanethiol rCH 1.095 1.809 0.714
C4H6 1-Methylcyclopropene rCH 1.098 1.766 0.668
S4 Sulfur tetramer rSS 2.155 2.822 0.667
C4H6 1-Methylcyclopropene rCH 1.098 1.748 0.650
Be2 Beryllium diatomic rBeBe 2.460 1.992 -0.468
C4H6 1-Methylcyclopropene rCC 1.515 1.083 -0.432
C4H6 1-Methylcyclopropene rCH 1.070 1.500 0.430
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
CH3CH2SH ethanethiol rCH 1.089 1.514 0.425
CH3CH2SH ethanethiol rCH 1.089 1.511 0.422
CH3CH2SH ethanethiol rCH 1.092 1.514 0.422
S4 Sulfur tetramer rSS 2.155 2.576 0.421
S4 Sulfur tetramer rSS 2.155 2.575 0.420
CH3CH2SH ethanethiol rCH 1.092 1.511 0.419
C2H4F2 1,2-difluoroethane rCH 1.093 1.504 0.411
C2H4F2 1,2-difluoroethane rCH 1.093 1.493 0.400
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
CH2CHCH2F Allyl Fluoride rHC 1.130 1.485 0.355
CH2CHCH2F Allyl Fluoride rHC 1.130 1.482 0.352
C3H3NO Isoxazole rCH 1.075 1.405 0.330
CH3CH2SH ethanethiol rCS 1.820 1.511 -0.309
CH3CH2SH ethanethiol rCS 1.820 1.514 -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
GaP Gallium monophosphide rPGa 2.110 2.416 0.306
Al2 Aluminum diatomic rAlAl 2.701 2.396 -0.305
CH3CH2SH ethanethiol rCC 1.528 1.813 0.285
CH3CH2SH ethanethiol rCC 1.528 1.809 0.281
Mg2 Magnesium diatomic rMgMg 3.891 4.169 0.279
ONNO NO dimer rNN 2.236 1.961 -0.275
Si2H2 disilyne rSiSi 2.215 1.966 -0.249
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 2.400 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
Si2H2 disilyne rSiH 1.668 1.442 -0.226
C2H2+ acetylene cation rCH 1.077 1.300 0.223
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
C4H6 1-Methylcyclopropene rCC 1.300 1.502 0.202
S4 Sulfur tetramer rSS 1.898 2.098 0.200
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
Si2H2 disilyne rSiH 1.668 1.470 -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
S3 Sulfur trimer rSS 1.917 2.069 0.152
FO Oxygen monofluoride rFO 1.354 1.499 0.145
Si2H2 disilyne rSiSi 2.215 2.086 -0.130
NaH sodium hydride rNaH 1.887 1.766 -0.120
NaH sodium hydride rNaH 1.887 1.767 -0.120
N2 Nitrogen diatomic rNN 1.098 1.211 0.114
N2 Nitrogen diatomic rNN 1.098 1.211 0.114
Na2 Sodium diatomic rNaNa 3.079 2.965 -0.114
Na2 Sodium diatomic rNaNa 3.079 2.965 -0.114
BC boron monocarbide rBC 1.491 1.381 -0.111
Si2H2 disilyne rSiSi 2.215 2.106 -0.110
N2 Nitrogen diatomic rNN 1.213 1.108 -0.105
N2 Nitrogen diatomic rNN 1.213 1.108 -0.105
N2 Nitrogen diatomic rNN 1.213 1.108 -0.105
N2 Nitrogen diatomic rNN 1.213 1.108 -0.105
N2 Nitrogen diatomic rNN 1.213 1.108 -0.105
N2 Nitrogen diatomic rNN 1.213 1.108 -0.105
N2 Nitrogen diatomic rNN 1.213 1.108 -0.105
N2 Nitrogen diatomic rNN 1.213 1.108 -0.105
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
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
B4H10 Tetraborane(10) rHB 1.484 1.400 -0.084
B2 Boron diatomic rBB 1.590 1.509 -0.081
B2 Boron diatomic rBB 1.590 1.510 -0.080
Ar2 Argon diatomic rArAr 3.758 3.837 0.079
GaO Gallium monoxide rOGa 1.743 1.665 -0.078
GaO Gallium monoxide rOGa 1.743 1.665 -0.078
Ne2 Neon diatomic rNeNe 3.100 3.178 0.078
PS phosphorus sulfide rPS 1.900 1.825 -0.075
Ar2+ Argon diatomic cation rArAr 2.320 2.394 0.074
B4H10 Tetraborane(10) rHB 1.315 1.247 -0.068
C2 Carbon diatomic rCC 1.243 1.309 0.066
C2 Carbon diatomic rCC 1.243 1.309 0.066
Li2+ lithium diatomic cation rLiLi 3.112 3.046 -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
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
BrO+ Bromine monoxide cation rOBr 1.635 1.574 -0.061
HCF Fluoromethylene rCH 1.138 1.078 -0.060
CP Carbon monophosphide rCP 1.562 1.502 -0.060
C2H2+ acetylene cation rCC 1.253 1.311 0.058
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 rGaH 1.663 1.608 -0.055
GaH Gallium monohydride rGaH 1.663 1.608 -0.055
SiN Silicon nitride rSiN 1.575 1.521 -0.054
Ne2+ Neon diatomic cation rNeNe 1.765 1.711 -0.054
ScH Scandium monohydride rScH 1.775 1.721 -0.054
BH Boron monohydride rBH 1.232 1.179 -0.053
C4H8O2 Ethyl acetate rCO 1.448 1.501 0.053
GeH2 germylene rGeH 1.588 1.535 -0.053
GeH2 germylene rGeH 1.588 1.535 -0.053
SiH2 silicon dihydride rSiH 1.514 1.462 -0.053
NaLi lithium sodium rLiNa 2.889 2.837 -0.052
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
CN Cyano radical rCN 1.172 1.121 -0.050
154 molecules.