Table 7.1 Errors in calculated bond lengths (A ̊) and angles (degrees) for the 20 molecules of
Fig.7.1. The errors are calculated value"experimental value. The basis set is 6-31G*. L is bond
length and A bond angle. For example, for propane one bond length and one angle were examined,
and for B3LYP L was 0.007 A ̊longer than the experimental 1.526 A ̊. The errors are evaluated in
the text
Molecule B3LYP M06 TPSS MP2 Exp
H 2 O 0.011 0.006 0.018 0.011 L 0.958
1 L, 1 A "0.8 "0.4 "1.5 "0.6 A 104.5
HCN 0.006 0.007 0.008 0.004 L 1.065
2 L, 0 A 0.004 0.004 0.013 0.024 L 1.153
Propane 0.007 "0.006 0.011 0.000 L 1.526
1 L, 1 A 0.4 "0.4 0.3 "0.1 A 112.4
HOOH 0.008 0.006 0.017 0.011 L 0.965
2 L, 1 A 0.004 –0.024 0.027 0.017 L 1.452
"0.4 0.5 "1.3 "1.4 A 100.0
CH 3 NH 2 0.005 0.007 0.009 0.001 L 1.099
4 L, 1 A "0.003 "0.002 "0.001 "0.007 L 1.099
0.009 0.007 0.015 0.008 L 1.010
"0.006 "0.017 0.002 "0.006 L 1.471
1.8 2.0 2.0 1.5 A 113.9
Propene 0.015 0.012 0.022 0.020 L 1.318
2 L, 1 A 0.002 "0.009 0.005 "0.002 L 1.501
0.8 0.5 0.8 0.2 A 124.3
CH 3 OH "0.001 0.001 0.011 "0.004 L 1.094
4 L, 2 A 0.007 0.009 0.010 0.003 L 1.094
0.006 0.002 0.013 0.007 L 0.963
"0.002 "0.017 0.008 0.004 L 1.421
"0.5 "0.2 "1.1 "0.9 A 107.2
"0.3 0.0 "1.1 "0.6 A 108.0
Propanone "0.006 "0.011 0.003 0.006 L 1.222
2 L, 1 A 0.013 0.002 0.019 0.006 L 1.507
"0.5 "1.5 "0.6 "0.8 A 117.2
Propyne 0.001 0.000 0.008 0.014 L 1.206
2 L, 0 A 0.001 "0.006 0.005 0.004 L 1.459
HCHO "0.006 "0.002 "0.003 "0.012 L 1.116
2 L, 1 A "0.001 "0.008 0.008 0.013 L 1.208
"1.2 "1.8 "1.1 "0.9 A 116.5
Ethane 0.000 0.001 0.003 "0.003 L 1.096
2 L, 1 A 0.000 "0.012 0.004 "0.005 L 1.531
"0.3 "0.4 "0.1 "0.1 A 107.5
CH 3 Cl "0.006 "0.004 "0.003 "0.007 L 1.096
2 L, 1 A 0.022 0.009 0.027 "0.002 L 1.781
0.4 0.2 0.7 0.0 A 110.0
HOCl 0.001 "0.003 0.009 0.004 L 0.975
2 L, 1 A 0.038 0.010 0.053 0.027 L 1.690
"0.1 0.7 "1.0 0.1 A 102.5
H 2 S 0.013 0.012 0.014 0.004 L 1.336
1 L, 1 A 0.8 0.5 0.5 1.2 A 92.1
CH 3 F "0.004 "0.002 "0.001 "0.008 L 1.100
2 L, 1 A 0.001 "0.017 0.010 0.009 L 1.383
(continued)
470 7 Density Functional Calculations