return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules

Comparison of experiment and theory for rOO

Species with coordinate rOO
Species Name
CH2O2 Dioxirane
HO2 Hydroperoxy radical
H2O2 Hydrogen peroxide
O2 Oxygen diatomic
O3 Ozone
ClOOCl Dichlorine dioxide
C2H4O4 Formic acid dimer
H2O3 Hydrogen trioxide
FO2 Dioxygen monofluoride
H2OH2O water dimer
H2COO dioxymethyl
The small prefix is the number of bonds with completed calculations.
Click on an entry for a histogram of the difference distribution.
rms differences (calculated - experiment) in Å
Methods with predefined basis sets
semi-empirical AM1 8 0.143
PM3 14 0.045
PM6 15 0.106
composite G2 17 0.055
G3 17 0.054
G3B3 17 0.014
G3MP2 4 0.053
G4 12 0.027
CBS-Q 17 0.062

rms differences (calculated - experiment) in Å
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ Sadlej_pVTZ
hartree fock HF 17 0.059 17 0.038 16 0.038 16 0.022 29 0.058 16 0.055 18 0.055 17 0.065 17 0.065 16 0.065 10 0.069 1 0.050 16 0.061 17 0.060 17 0.064 14 0.067 16 0.062 18 0.064 9 0.061 1 0.049 2 0.040 2 0.040 2 0.054 1 0.044
ROHF 1 0.010 6 0.055 6 0.055 6 0.032 8 0.043 6 0.040 6 0.041 6 0.050 4 0.051 1 0.049 2 0.057 1 0.050 3 0.048 6 0.047 6 0.049 4 0.052 4 0.049 4 0.051 4 0.053 1 0.053 2 0.043 2 0.039 2 0.062  
density functional LSDA 17 0.072 17 0.077 17 0.077 16 0.047 16 0.020 16 0.021 16 0.020 16 0.022 16 0.021 16 0.027 1 0.006 1 0.006 7 0.017 16 0.022 16 0.024 1 0.005 16 0.024 8 0.021 1 0.005 1 0.000 2 0.015 2 0.015 2 0.023  
SVWN 1 0.081 15 0.077 1 0.094 1 0.049 12 0.019 8 0.019 14 0.018 8 0.019 8 0.018 8 0.024 1 0.006 1 0.006 11 0.057 8 0.020 8 0.020 1 0.005 8 0.021 8 0.021 1 0.005 1 0.000 2 0.015 2 0.015 2 0.023  
BLYP 17 0.165 17 0.112 17 0.112 17 0.089 29 0.029 17 0.030 16 0.031 16 0.026 17 0.026 17 0.021 1 0.021 1 0.021 8 0.034 17 0.026 17 0.025 1 0.022 10 0.021 4 0.024 1 0.021 1 0.027 2 0.025 2 0.025 2 0.018  
B1B95 16 0.062 16 0.074 16 0.074 16 0.038 16 0.022 16 0.020 16 0.020 16 0.025 16 0.025 15 0.026 1 0.016 1 0.016 8 0.020 16 0.023 16 0.027 1 0.015 15 0.027 11 0.035 1 0.016 1 0.012 2 0.017 2 0.017 2 0.022  
B3LYP 17 0.233 18 0.082 17 0.084 17 0.054 18 0.024 17 0.010 18 0.022 17 0.012 11 0.009 18 0.025 9 0.020 1 0.004 16 0.027 16 0.011 17 0.021 10 0.013 17 0.012 18 0.020 9 0.015 1 0.001 2 0.002 2 0.002 2 0.007 1 0.005
B3LYPultrafine 1 0.078 4 0.081 1 0.093 1 0.047 17 0.010 4 0.010 9 0.011 4 0.011 1 0.002 1 0.001 1 0.004 1 0.004 5 0.008 8 0.008 13 0.014 1 0.003 8 0.009 14 0.025 1 0.004 1 0.001 2 0.002 2 0.002 2 0.007  
B3PW91 11 0.065 17 0.078 17 0.078 17 0.045 17 0.016 17 0.016 17 0.016 17 0.021 11 0.018 17 0.023 1 0.011 1 0.011 8 0.014 17 0.019 16 0.021 1 0.010 10 0.024 6 0.038 1 0.010 1 0.006 2 0.011 2 0.012 2 0.017  
mPW1PW91 11 0.061 17 0.073 11 0.067 17 0.039 17 0.021 16 0.022 17 0.022 17 0.027 17 0.027 17 0.028 1 0.016 1 0.016 8 0.020 16 0.025 17 0.027 1 0.015 14 0.027 8 0.024 1 0.015 1 0.011 2 0.016 2 0.017 2 0.021  
M06-2X 8 0.048 8 0.063 19 0.049 8 0.031 14 0.027 8 0.024 8 0.024 8 0.029 8 0.028 11 0.040 1 0.020 1 0.020 8 0.026 8 0.027 11 0.038 1 0.020 8 0.029 11 0.038 1 0.020 1 0.017 2 0.020 2 0.020 2 0.024  
PBEPBE 11 0.083 17 0.102 11 0.098 11 0.076 17 0.016 17 0.016 17 0.015 17 0.010 17 0.011 17 0.011 9 0.009 1 0.010 8 0.016 16 0.013 17 0.011 1 0.011 8 0.012 14 0.010 1 0.010 1 0.015 2 0.010 2 0.010 2 0.014 1 0.003
PBEPBEultrafine 1 0.093 4 0.096 1 0.113 1 0.067 19 0.014 4 0.015 6 0.012 4 0.012 1 0.012 1 0.013 1 0.010 1 0.010 5 0.013 8 0.015 8 0.013 1 0.011 8 0.012 8 0.012 1 0.010 1 0.015 2 0.010 2 0.010 2 0.014  
PBE1PBE 8 0.055 8 0.069 8 0.069 8 0.040 15 0.032 8 0.020 8 0.020 8 0.025 8 0.024 8 0.027 1 0.016 1 0.016 8 0.021 8 0.022 8 0.024 1 0.015 8 0.025 8 0.025 1 0.015 1 0.012 2 0.017 2 0.017 2 0.022  
HSEh1PBE 8 0.056 13 0.074 8 0.070 8 0.042 16 0.022 8 0.019 15 0.021 8 0.024 8 0.023 8 0.026 1 0.016 1 0.016 8 0.020 8 0.021 13 0.027 1 0.015 8 0.024 8 0.024 1 0.015 1 0.011 2 0.016 2 0.017 2 0.021  
TPSSh 2 0.020 5 0.089 5 0.089 5 0.060 14 0.025 5 0.010 14 0.025 5 0.009 2 0.012 11 0.030     5 0.007 5 0.009 14 0.026 2 0.015 5 0.008 5 0.009 2 0.015 1 0.004 2 0.002 2 0.001 2 0.005  
wB97X-D 2 0.020 2 0.051 16 0.051 2 0.036 16 0.031 2 0.033 16 0.030 2 0.037 16 0.035 2 0.041     16 0.032 16 0.030 16 0.034 2 0.039 2 0.039 16 0.035 2 0.042 1 0.009 1 0.011   2 0.021  
B97D3 1 0.042 16 0.073 1 0.095 1 0.082 16 0.025 1 0.017 1 0.014 1 0.017 16 0.026 1 0.010     1 0.019 1 0.020 1 0.017 1 0.011 1 0.006 16 0.025 1 0.001 1 0.011 1 0.008   2 0.021  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ Sadlej_pVTZ
Moller Plesset perturbation MP2 9 0.059 16 0.137 15 0.140 14 0.113 34 0.073 17 0.038 28 0.031 29 0.039 17 0.023 19 0.026 1 0.011 1 0.011 17 0.025 17 0.027 22 0.021 11 0.022 16 0.027 20 0.022 9 0.024 7 0.020 8 0.017 2 0.017 2 0.013 2 0.023
MP2=FULL 9 0.062 14 0.133 10 0.136 9 0.113 22 0.032 17 0.037 18 0.035 17 0.024 11 0.025 14 0.028 1 0.008 1 0.008 8 0.028 16 0.026 16 0.025 11 0.021 16 0.029 19 0.033 6 0.025 7 0.019 8 0.018 2 0.017 2 0.008 1 0.007
ROMP2 3 0.064 3 0.156 3 0.156 3 0.157 4 0.057 4 0.057 4 0.062 4 0.037 4 0.037 4 0.037 1 0.038 1 0.038 4 0.046 4 0.042 4 0.038 1 0.039 4 0.050 1 0.046 1 0.040 1 0.046 2 0.033 2 0.035 2 0.042  
MP3 1 0.085 1 0.092 1 0.092 1 0.043 17 0.012 1 0.004 13 0.027 1 0.017 1 0.017 1 0.013 1 0.019 1 0.019 5 0.020 5 0.019 5 0.025 1 0.020 1 0.006 1 0.015 1 0.019 1 0.010 2 0.017 2 0.017 2 0.020  
MP3=FULL   2 0.074 2 0.074 2 0.067 14 0.026 2 0.018 14 0.027 2 0.038 2 0.037 2 0.036     5 0.021 5 0.019 5 0.029   2 0.021 2 0.040   1 0.011 2 0.019 2 0.019 2 0.025  
MP4 1 0.078 11 0.122 4 0.107 4 0.090 17 0.035 3 0.021 3 0.023 8 0.014 10 0.021 1 0.015 1 0.013 1 0.013 8 0.028 9 0.022 15 0.023 1 0.014 8 0.028 8 0.022 1 0.014 1 0.020 2 0.013 2 0.014 2 0.020  
MP4=FULL 1 0.078 7 0.131 1 0.154 1 0.107 8 0.033 1 0.032 1 0.034 1 0.014 8 0.020 1 0.013 1 0.011 1 0.011   8 0.023 8 0.020 1 0.012 8 0.027 8 0.018 1 0.012 1 0.019 1 0.017 2 0.013 2 0.014  
B2PLYP 5 0.090 5 0.115 5 0.115 5 0.076 13 0.020 5 0.017 5 0.017 5 0.012 5 0.012 8 0.025 1 0.004 1 0.004 5 0.012 5 0.013 13 0.034 1 0.005 5 0.011 8 0.024 1 0.005 1 0.010 2 0.005 2 0.005 2 0.006  
B2PLYP=FULL 5 0.090 5 0.089 5 0.115 5 0.076 5 0.021 5 0.017 5 0.021 5 0.012 5 0.012 5 0.014     5 0.012 5 0.012 5 0.012   5 0.011 5 0.011   1 0.010 2 0.005 2 0.005 2 0.005  
B2PLYP=FULLultrafine 2 0.018 2 0.079 2 0.079 2 0.081 7 0.010 2 0.014 2 0.014 2 0.018 2 0.018 2 0.020     2 0.015 2 0.017 2 0.018   2 0.013 2 0.016   1 0.010 1 0.007   2 0.005  
Configuration interaction CID 1 0.070 13 0.076 13 0.076 13 0.055 17 0.024 3 0.006 3 0.005 16 0.039 1 0.021 1 0.020 1 0.025 1 0.025 1 0.016 3 0.017 3 0.023 1 0.027 1 0.012 1 0.022 1 0.026 1 0.015 2 0.024 2 0.024 2 0.029  
CISD 1 0.071 13 0.084 13 0.084 13 0.064 17 0.022 2 0.001 3 0.001 12 0.031 1 0.018 1 0.017 1 0.022 1 0.022 1 0.012 3 0.012 3 0.019 1 0.023 1 0.009 1 0.018 1 0.023 1 0.012 2 0.020 2 0.020 2 0.025  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ Sadlej_pVTZ
Quadratic configuration interaction QCISD 2 0.056 17 0.144 12 0.109 12 0.097 20 0.018 11 0.015 17 0.015 16 0.016 14 0.015 14 0.024 3 0.025 1 0.008 8 0.010 16 0.010 20 0.117 1 0.009 10 0.011 11 0.025 1 0.009 1 0.000 2 0.004 2 0.004 2 0.007  
QCISD(T) 1 0.078 3 0.139 3 0.139 1 0.077 17 0.095 3 0.023 6 0.026 9 0.010 2 0.007 1 0.005 3 0.006 1 0.002 8 0.016 12 0.014 12 0.010 1 0.002 10 0.018 8 0.011 1 0.002 1 0.009 2 0.007 2 0.008 2 0.007  
QCISD(T)=FULL         4 0.019   4 0.022             4 0.011 4 0.011 4 0.012 4 0.015 4 0.010 4 0.012 1 0.008 2 0.005 1 0.008 2 0.001  
QCISD(TQ)   1 0.126 1 0.126 1 0.079 6 0.019 1 0.024 4 0.023 1 0.003 1 0.003 1 0.005 1 0.001 1 0.001   4 0.011 4 0.010 3 0.002 4 0.017 3 0.007 2 0.001          
QCISD(TQ)=FULL         4 0.019   3 0.022             3 0.011 3 0.012 2 0.002 4 0.016 3 0.001 1 0.003          
Coupled Cluster CCD 2 0.057 12 0.094 12 0.094 12 0.075 21 0.022 11 0.011 13 0.012 16 0.026 11 0.021 11 0.021 3 0.037 1 0.016 8 0.014 16 0.017 11 0.024 1 0.017 10 0.016 8 0.020 1 0.017 1 0.006 2 0.015 2 0.015 2 0.017  
CCSD 1 0.077 3 0.121 3 0.121 3 0.096 21 0.018 3 0.013 6 0.012 8 0.023 2 0.013 7 0.033 3 0.028 1 0.010 8 0.009 11 0.011 14 0.026 8 0.019 10 0.011 11 0.027 6 0.020 1 0.001 2 0.006 2 0.005 2 0.009  
CCSD=FULL 1 0.077 1 0.109 1 0.109 1 0.063 11 0.020 1 0.012 1 0.013 1 0.008 1 0.008 7 0.034 1 0.012 1 0.012 8 0.010 8 0.009 11 0.029 8 0.022 8 0.007 11 0.030 6 0.022 1 0.002 2 0.008 2 0.007 2 0.014  
CCSD(T) 1 0.078 2 0.133 1 0.124 1 0.076 18 0.084 9 0.018 7 0.023 9 0.010 4 0.005 2 0.003 4 0.007 1 0.001 8 0.015 12 0.013 16 0.090 8 0.009 12 0.017 10 0.009 6 0.010 6 0.007 7 0.008 2 0.006 2 0.006  
CCSD(T)=FULL 1 0.078 1 0.124 1 0.124 1 0.076 13 0.022 1 0.021 1 0.023 1 0.002 1 0.002 1 0.003 1 0.002 1 0.002 8 0.014 11 0.012 13 0.012 8 0.010 10 0.017 11 0.007 6 0.011 6 0.007 7 0.008 2 0.004 2 0.001  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ Sadlej_pVTZ

rms differences (calculated - experiment) in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 16 0.019 16 0.046 16 0.019 16 0.048 16 0.021 16 0.021
ROHF 1 0.009 1 0.023 1 0.007 1 0.028 1 0.000 1 0.000
density functional LSDA 2 0.079 2 0.035 2 0.075 2 0.028 2 0.060 2 0.060
SVWN 1 0.078 1 0.032 1 0.074 1 0.026 1 0.063 1 0.062
BLYP 1 0.096 1 0.050 1 0.093 1 0.045 1 0.092 1 0.092
B1B95 11 0.044 8 0.020 2 0.050 2 0.007 2 0.044 2 0.044
B3LYP 16 0.062 16 0.019 16 0.060 16 0.015 16 0.057 16 0.057
B3LYPultrafine 1 0.068 1 0.025 1 0.065 1 0.021 1 0.061 1 0.061
B3PW91 1 0.059 1 0.017 1 0.056 1 0.012 1 0.053 1 0.053
mPW1PW91 1 0.053 1 0.011 1 0.050 1 0.006 1 0.046 1 0.046
M06-2X 1 0.039 1 0.001 1 0.036 1 0.005 1 0.039 1 0.039
PBEPBE 1 0.082 1 0.036 1 0.079 1 0.031 1 0.080 1 0.080
PBEPBEultrafine 1 0.083 1 0.036 1 0.080 1 0.031 1 0.080 1 0.080
PBE1PBE 1 0.052 1 0.010 1 0.049 1 0.005 1 0.046 1 0.046
HSEh1PBE 1 0.053 1 0.011 1 0.050 1 0.006 1 0.047 1 0.047
wB97X-D 2 0.035 2 0.025 2 0.032 2 0.025 2 0.035 2 0.034
Moller Plesset perturbation MP2 14 0.119 16 0.051 14 0.116 16 0.047 14 0.128 14 0.128
MP2=FULL 1 0.144 1 0.056 1 0.137 1 0.051 1 0.148 1 0.148
ROMP2 1 0.217 1 0.086 1 0.211 1 0.082 1 0.241 1 0.241
MP3 1 0.071 1 0.023 1 0.062 1 0.016 1 0.060 1 0.059
MP4 1 0.111 1 0.048 1 0.111 1 0.045 1 0.117 1 0.117
MP4=FULL 1 0.111 1 0.048 1 0.111 1 0.045 1 0.117 1 0.117
B2PLYP 1 0.093 1 0.037 1 0.090 1 0.033 1 0.090 1 0.090
Configuration interaction CID 1 0.068 1 0.016 1 0.060 1 0.009 1 0.059 1 0.058
CISD 1 0.073 1 0.019 1 0.065 1 0.013 1 0.064 1 0.064
Quadratic configuration interaction QCISD 1 0.088 1 0.033 1 0.082 1 0.027 1 0.083 1 0.082
QCISD(T) 1 0.095 1 0.040 1 0.090 1 0.035 1 0.092 1 0.091
QCISD(TQ) 1 0.099 1 0.042 1 0.093 1 0.037 1 0.095 1 0.095
Coupled Cluster CCD 1 0.080 1 0.026 1 0.073 1 0.020 1 0.072 1 0.072
CCSD 1 0.086 1 0.031 1 0.080 1 0.025 1 0.080 1 0.079
CCSD=FULL 1 0.086 1 0.031 1 0.080 1 0.025 1 0.079 1 0.079
CCSD(T) 1 0.094 1 0.040 1 0.089 1 0.034 1 0.090 1 0.090
CCSD(T)=FULL 1 0.094 1 0.040 1 0.089 1 0.034 1 0.090 1 0.090
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.