Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
H2ONH3 |
Water Ammonia Dimer |
rNH |
2.983 |
2.066 |
-0.917 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.422 |
0.347 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
1.413 |
0.110 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.096 |
-0.434 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.405 |
0.306 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.663 |
0.456 |
HCP+ |
Phosphaethyne cation |
rCP |
1.601 |
1.084 |
-0.517 |
N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.679 |
-0.103 |
N2O3 |
Dinitrogen trioxide |
rNN |
1.864 |
1.672 |
-0.192 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.409 |
0.139 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.261 |
-0.189 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.639 |
-0.461 |
P2+ |
phosphorus diatomic cation |
rPP |
1.986 |
1.882 |
-0.104 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.526 |
0.206 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.291 |
0.251 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.088 |
-0.152 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.074 |
0.730 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.225 |
-0.175 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.094 |
-0.126 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
2.683 |
-1.208 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.517 |
-0.184 |
21 molecules.