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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 MP4/6-311G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 1.803 -0.657
Mg2 Magnesium diatomic rMgMg 3.891 4.229 0.338
Mg2 Magnesium diatomic rMgMg 3.891 4.229 0.338
Al2 Aluminum diatomic rAlAl 2.701 2.475 -0.226
Al2 Aluminum diatomic rAlAl 2.701 2.475 -0.226
FO Oxygen monofluoride rFO 1.354 1.495 0.141
FO Oxygen monofluoride rFO 1.354 1.495 0.141
LiO lithium oxide rLiO 1.688 1.594 -0.094
LiO lithium oxide rLiO 1.688 1.594 -0.094
BeO beryllium oxide rBeO 1.331 1.418 0.087
Na2 Sodium diatomic rNaNa 3.079 3.160 0.081
I2 Iodine diatomic rII 2.665 2.739 0.074
IF Iodine monofluoride rFI 1.910 1.980 0.070
Si2 Silicon diatomic rSiSi 2.246 2.176 -0.070
PS phosphorus sulfide rPS 1.900 1.831 -0.069
PS phosphorus sulfide rPS 1.900 1.831 -0.069
ICl Iodine monochloride rClI 2.321 2.388 0.067
Cl2 Chlorine diatomic rClCl 1.988 2.049 0.061
ClF Chlorine monofluoride rFCl 1.628 1.689 0.060
IBr Iodine monobromide rBrI 2.469 2.527 0.058
SCl sulfur monochloride rSCl 1.975 2.031 0.056
SCl sulfur monochloride rSCl 1.975 2.031 0.056
HCO Formyl radical rCH 1.080 1.133 0.053
HCO Formyl radical rCH 1.080 1.133 0.053
24 molecules.