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Comparison of experiment and theory for rNN

Species with coordinate rNN
Species Name
C3H4N2 1H-Pyrazole
C2H3N3 1H-1,2,4-Triazole
C4H4N2 Pyridazine
N2H4 Hydrazine
CH2NN diazomethane
C2H6N2O2 Dimethylnitroamine
N2 Nitrogen diatomic
HN3 hydrogen azide
N2O Nitrous oxide
N2O4 Dinitrogen tetroxide
N2O3 Dinitrogen trioxide
N3 azide radical
N2F2 (Z)-Difluorodiazene
N2H2 trans-diazine
ONNO NO dimer
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 7 0.313
PM3 18 0.255
PM6 15 0.276
composite G2 14 0.097
G3 16 0.092
G3B3 17 0.156
G3MP2 3 0.031
G4 15 0.177
CBS-Q 14 0.079

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 daug-cc-pVTZ Sadlej_pVTZ
hartree fock HF 17 0.084 18 0.138 17 0.062 17 0.071 38 0.226 17 0.089 17 0.086 17 0.087 18 0.191 18 0.193 16 0.202 2 0.512 17 0.300 18 0.187 17 0.190 10 0.040 18 0.190 16 0.266 8 0.038 6 0.033 6 0.042 1 0.031 2 0.030
ROHF 1 0.035 1 0.033 2 0.026 1 0.014 2 0.034 2 0.034 2 0.034 2 0.040 1 0.036 1 0.037       2 0.034 2 0.043   1 0.030 1 0.040          
density functional LSDA 17 0.138 18 0.086 18 0.086 17 0.080 17 0.093 18 0.091 18 0.097 17 0.082 18 0.079 18 0.093 1 0.003 1 0.003 4 0.009 18 0.086 18 0.089 1 0.004 18 0.098 4 0.010 1 0.004     1 0.003  
SVWN 1 0.091 14 0.096 1 0.020 1 0.025 13 0.021 4 0.012 14 0.110 4 0.008 4 0.007 4 0.008 1 0.003 1 0.003 17 0.140 4 0.012 4 0.009 1 0.004 4 0.012 4 0.010 1 0.004     1 0.003  
BLYP 17 0.142 17 0.058 15 0.051 17 0.059 29 0.132 17 0.044 17 0.047 15 0.037 17 0.047 17 0.042 1 0.005 1 0.005 4 0.008 16 0.045 17 0.044 1 0.005 13 0.201 3 0.004 1 0.004     1 0.005  
B1B95 17 0.089 18 0.072 18 0.072 18 0.058 18 0.070 18 0.069 18 0.074 18 0.061 17 0.015 17 0.020 2 0.010 1 0.010 4 0.014 18 0.065 18 0.070 1 0.011 18 0.075 12 0.090 1 0.011     1 0.010  
B3LYP 16 0.184 17 0.070 17 0.025 17 0.024 18 0.061 17 0.008 18 0.066 17 0.010 9 0.007 19 0.088 11 0.222 2 0.185 17 0.140 17 0.009 18 0.087 8 0.011 13 0.006 17 0.067 8 0.012 6 0.006 6 0.010 1 0.007 2 0.009
B3LYPultrafine 1 0.083 4 0.019 1 0.015 1 0.021 15 0.008 4 0.007 10 0.011 4 0.006 1 0.002 1 0.001 1 0.007 1 0.007 4 0.009 4 0.006 12 0.012 1 0.007 4 0.007 15 0.176 1 0.008     1 0.007  
B3PW91 9 0.075 17 0.021 17 0.021 17 0.022 17 0.014 17 0.015 15 0.014 17 0.012 9 0.009 17 0.016 1 0.007 1 0.007 4 0.010 17 0.013 17 0.015 1 0.008 13 0.201 5 0.013 1 0.008     1 0.007  
mPW1PW91 9 0.072 17 0.021 9 0.020 17 0.020 17 0.023 17 0.024 17 0.022 17 0.020 17 0.019 17 0.025 1 0.009 1 0.009 4 0.013 17 0.020 13 0.021 1 0.010 13 0.202 4 0.014 1 0.010     1 0.009  
M06-2X 4 0.064 4 0.014 13 0.188 4 0.010 15 0.152 4 0.008 4 0.009 4 0.013 4 0.013 7 0.014 1 0.012 1 0.012 4 0.016 4 0.008 7 0.016 1 0.012 4 0.008 7 0.017 1 0.012     1 0.011  
PBEPBE 9 0.096 18 0.067 8 0.042 8 0.047 18 0.051 17 0.028 18 0.056 17 0.030 17 0.030 17 0.025 13 0.202 2 0.138 4 0.007 16 0.029 17 0.027 1 0.005 3 0.016 10 0.065 1 0.005     1 0.005 2 0.020
PBEPBEultrafine 1 0.098 4 0.037 1 0.030 1 0.033 22 0.029 4 0.018 4 0.017 4 0.010 1 0.010 1 0.013 1 0.005 1 0.005 4 0.007 4 0.017 4 0.007 1 0.005 4 0.017 4 0.007 1 0.005     1 0.005  
PBE1PBE 4 0.075 4 0.016 4 0.016 4 0.015 15 0.121 4 0.007 4 0.008 4 0.010 4 0.009 4 0.008 1 0.008 1 0.008 4 0.012 4 0.007 4 0.012 1 0.009 4 0.008 4 0.013 1 0.009     1 0.008  
HSEh1PBE 4 0.075 16 0.101 4 0.015 4 0.015 16 0.114 4 0.007 15 0.123 4 0.010 4 0.010 4 0.008 1 0.008 1 0.008 4 0.013 4 0.007 16 0.113 1 0.009 4 0.008 4 0.013 1 0.009     1 0.008  
TPSSh 1 0.086 3 0.029 3 0.029 3 0.023 15 0.168 3 0.009 15 0.168 3 0.005 1 0.002 14 0.174     3 0.006 3 0.008 15 0.168 1 0.003 3 0.009 3 0.007 1 0.003     1 0.003  
wB97X-D 1 0.077 1 0.011 16 0.215 1 0.016 16 0.237 1 0.004 16 0.238 1 0.005 16 0.236 1 0.002     16 0.237 16 0.238 16 0.238 1 0.010 1 0.003 16 0.239 1 0.010     1 0.010  
B97D3 1 0.096 16 0.228 1 0.026 1 0.029 16 0.213 1 0.015 1 0.015 1 0.006 16 0.211 1 0.009     1 0.003 1 0.014 1 0.002 1 0.001 1 0.014 16 0.215 1 0.001     1 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 daug-cc-pVTZ Sadlej_pVTZ
Moller Plesset perturbation MP2 9 0.135 18 0.077 17 0.080 17 0.091 36 0.113 17 0.032 40 0.044 30 0.122 17 0.024 19 0.019 1 0.015 1 0.015 17 0.073 18 0.031 19 0.019 5 0.014 14 0.032 13 0.016 5 0.015 8 0.026 8 0.023 1 0.016 4 0.040
MP2=FULL 9 0.125 13 0.084 9 0.091 9 0.101 23 0.028 15 0.031 15 0.031 17 0.023 9 0.021 12 0.017 1 0.013 1 0.013 4 0.019 14 0.031 15 0.021 5 0.012 11 0.029 11 0.072 4 0.012 8 0.025 8 0.024 1 0.012 2 0.037
ROMP2 1 0.105 1 0.058 1 0.058 1 0.054 1 0.024 1 0.024 1 0.025 1 0.016 1 0.016 1 0.013       1 0.024 1 0.011   1 0.027            
MP3 1 0.078 1 0.011 1 0.011 1 0.017 16 0.043 1 0.008 15 0.176 1 0.003 1 0.003 1 0.002 1 0.008 1 0.008 4 0.012 4 0.005 4 0.012 1 0.011 1 0.009 1 0.008 1 0.011     1 0.008  
MP3=FULL   1 0.011 1 0.011 1 0.017 15 0.176 1 0.007 15 0.176 1 0.003 1 0.003 1 0.003     3 0.014 3 0.005 3 0.017   1 0.009 1 0.011       1 0.011  
MP4 4 0.091 8 0.059 1 0.043 1 0.049 13 0.070 1 0.031 1 0.031 3 0.018 9 0.067 6 0.050 1 0.015 1 0.015 4 0.021 4 0.031 9 0.039 1 0.012 4 0.033 4 0.019 1 0.013     1 0.016  
MP4=FULL 1 0.093 4 0.067 1 0.043 1 0.049 4 0.031 1 0.030 1 0.030 1 0.021 4 0.024 1 0.018 1 0.014 1 0.014 1 0.017 4 0.031 4 0.015 1 0.010 4 0.032 4 0.014 1 0.010     1 0.012  
B2PLYP 4 0.099 4 0.034 4 0.034 4 0.033 17 0.080 4 0.015 4 0.015 4 0.007 4 0.007 7 0.010 1 0.002 1 0.002 4 0.005 4 0.014 17 0.158 1 0.000 4 0.015 7 0.008 1 0.000     1 0.002  
B2PLYP=FULL 3 0.100 4 0.016 3 0.037 3 0.033 4 0.010 3 0.014 4 0.010 3 0.008 3 0.008 3 0.008     3 0.006 3 0.014 3 0.005   3 0.014 3 0.006       1 0.001  
B2PLYP=FULLultrafine 1 0.096 1 0.026 1 0.026 1 0.032 11 0.099 1 0.016 1 0.016 1 0.006 1 0.006 1 0.008     1 0.003 1 0.015 1 0.001   1 0.016 1 0.001       1 0.001  
Configuration interaction CID 4 0.075 9 0.043 7 0.018 7 0.015 14 0.057 1 0.006 1 0.006 9 0.014 4 0.014 6 0.096 1 0.011 1 0.011 1 0.008 1 0.006 1 0.010 1 0.014 1 0.007 1 0.010 1 0.014     1 0.010  
CISD 4 0.077 8 0.045 7 0.021 7 0.018 14 0.055   1 0.008 7 0.012 4 0.012 6 0.095 1 0.009 1 0.009 1 0.007 1 0.007 1 0.009 1 0.012 1 0.008 1 0.009 1 0.012     1 0.009  
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 daug-cc-pVTZ Sadlej_pVTZ
Quadratic configuration interaction QCISD 6 0.100 16 0.041 7 0.036 9 0.031 17 0.027 9 0.036 12 0.028 13 0.032 12 0.034 11 0.040 1 0.000 1 0.000 4 0.004 12 0.026 13 0.036 1 0.003 4 0.014 7 0.009 1 0.003     1 0.000  
QCISD(T) 1 0.092 1 0.030 1 0.030 1 0.036 12 0.020 3 0.017 3 0.016 6 0.010 5 0.012 3 0.008 1 0.006 1 0.006 4 0.007 5 0.018 5 0.005 1 0.003 4 0.021 4 0.006 1 0.003     1 0.007  
QCISD(T)=FULL         4 0.019   4 0.019             4 0.019 4 0.003 4 0.003 4 0.021 4 0.003 4 0.003 1 0.020 1 0.003 1 0.003  
QCISD(TQ) 1 0.096 1 0.029 1 0.029 1 0.036 4 0.018 1 0.022 3 0.017 1 0.011 1 0.011 1 0.012 1 0.005 1 0.005 1 0.007 3 0.018 3 0.004 1 0.002 3 0.019 3 0.004 1 0.002        
QCISD(TQ)=FULL         2 0.015   2 0.013             2 0.015 2 0.003   2 0.016 2 0.004          
Coupled Cluster CCD 6 0.097 9 0.034 7 0.028 9 0.025 20 0.036 9 0.044 9 0.040 11 0.043 8 0.050 8 0.054 1 0.003 1 0.003 4 0.007 11 0.033 8 0.054 1 0.007 4 0.011 4 0.008 1 0.006 4 0.003 4 0.013 1 0.003  
CCSD 1 0.091 1 0.024 1 0.024 1 0.030 15 0.032 3 0.010 3 0.009 5 0.007 4 0.003 7 0.009 1 0.001 1 0.001 4 0.005 5 0.010 8 0.010 4 0.009 4 0.013 7 0.010 4 0.009     1 0.001  
CCSD=FULL 1 0.091 1 0.023 1 0.023 1 0.030 7 0.011 1 0.015 1 0.015 1 0.005 1 0.005 6 0.011 1 0.003 1 0.003 4 0.005 4 0.011 7 0.013 4 0.012 4 0.012 7 0.013 4 0.012     1 0.005  
CCSD(T) 1 0.092 1 0.029 1 0.029 1 0.036 13 0.038 8 0.018 8 0.032 8 0.010 6 0.011 4 0.009 2 0.006 2 0.044 4 0.006 10 0.018 13 0.020 4 0.002 9 0.020 9 0.036 3 0.002 9 0.041 9 0.026 1 0.006  
CCSD(T)=FULL 1 0.092 1 0.029 1 0.029 1 0.036 8 0.041 1 0.021 1 0.021 2 0.011 1 0.011 1 0.010 1 0.004 1 0.004 4 0.006 8 0.045 7 0.032 4 0.003 4 0.021 4 0.003 3 0.001 8 0.017 9 0.029 1 0.002  
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 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 17 0.085 17 0.085 17 0.082 17 0.085 17 0.077 17 0.076
density functional LSDA 1 0.063 1 0.046 1 0.051 1 0.024 1 0.040 1 0.040
SVWN 1 0.063 1 0.046 1 0.051 1 0.024 1 0.040 1 0.040
BLYP 1 0.065 1 0.046 1 0.054 1 0.024 1 0.051 1 0.051
B1B95 16 0.083 13 0.095 1 0.033 1 0.008 1 0.029 1 0.029
B3LYP 17 0.043 17 0.025 17 0.035 17 0.012 17 0.030 16 0.031
B3LYPultrafine 1 0.051 1 0.034 1 0.040 1 0.012 1 0.036 1 0.036
B3PW91 1 0.049 1 0.033 1 0.037 1 0.011 1 0.033 1 0.033
mPW1PW91 1 0.046 1 0.030 1 0.034 1 0.008 1 0.030 1 0.030
M06-2X 1 0.040 1 0.026 1 0.027 1 0.002 1 0.026 1 0.026
PBEPBE 1 0.063 1 0.045 1 0.051 1 0.024 1 0.048 1 0.048
PBEPBEultrafine 1 0.063 1 0.045 1 0.051 1 0.024 1 0.048 1 0.048
PBE1PBE 1 0.046 1 0.031 1 0.035 1 0.009 1 0.031 1 0.031
HSEh1PBE 1 0.047 1 0.031 1 0.036 1 0.010 1 0.031 1 0.031
wB97X-D 1 0.045 1 0.030 1 0.033 1 0.006 1 0.029 1 0.029
Moller Plesset perturbation MP2 17 0.136 17 0.047 17 0.124 17 0.038 17 0.116 17 0.116
MP2=FULL 1 0.098 1 0.062 1 0.084 1 0.040 1 0.078 1 0.078
MP3 1 0.052 1 0.036 1 0.036 1 0.013 1 0.031 1 0.031
MP4 1 0.085 1 0.057 1 0.074 1 0.037 1 0.067 1 0.067
MP4=FULL 1 0.085 1 0.057 1 0.074 1 0.037 1 0.067 1 0.067
B2PLYP 1 0.066 1 0.043 1 0.054 1 0.021 1 0.049 1 0.049
Configuration interaction CID 1 0.055 1 0.034 1 0.040 1 0.011 1 0.035 1 0.035
CISD 1 0.056 1 0.035 1 0.042 1 0.013 1 0.037 1 0.037
Quadratic configuration interaction QCISD 1 0.068 1 0.045 1 0.053 1 0.023 1 0.048 1 0.048
QCISD(T) 1 0.072 1 0.050 1 0.058 1 0.028 1 0.052 1 0.052
QCISD(TQ) 1 0.072 1 0.050 1 0.058 1 0.028 1 0.053 1 0.052
Coupled Cluster CCD 1 0.064 1 0.042 1 0.050 1 0.019 1 0.045 1 0.044
CCSD 1 0.066 1 0.044 1 0.052 1 0.021 1 0.047 1 0.046
CCSD=FULL 1 0.066 1 0.044 1 0.052 1 0.021 1 0.046 1 0.046
CCSD(T) 1 0.072 1 0.050 1 0.058 1 0.028 1 0.052 1 0.052
CCSD(T)=FULL 1 0.072 1 0.050 1 0.058 1 0.028 1 0.052 1 0.052
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.