return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) 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 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 (E)-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 9 0.277
PM3 20 0.242
PM6 15 0.276
composite G2 16 0.091
G3 18 0.087
G3B3 19 0.148
G3MP2 5 0.030
G4 15 0.177
CBS-Q 16 0.075

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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ Sadlej_pVTZ
hartree fock HF 19 0.081 20 0.131 19 0.058 19 0.068 38 0.226 19 0.085 19 0.082 19 0.083 20 0.181 20 0.183 18 0.191 2 0.512 17 0.300 16 0.278 20 0.178 19 0.180 12 0.039 20 0.180 18 0.251 10 0.038 6 0.033 6 0.042 1 0.020 1 0.031 2 0.030
ROHF 2 0.035 2 0.026 3 0.022 2 0.014 3 0.033 3 0.033 3 0.033 3 0.038 2 0.036 2 0.037 1 0.040   1 0.039   3 0.033 3 0.042 1 0.041 2 0.030 2 0.040 1 0.041          
density functional LSDA 14 0.148 15 0.092 15 0.092 14 0.084 14 0.102 15 0.098 15 0.105 15 0.086 15 0.085 15 0.100 4 0.023 1 0.003 6 0.022 1 0.001 15 0.092 15 0.096 1 0.004 15 0.106 6 0.020 1 0.004     1 0.011 1 0.003  
BLYP 19 0.141 19 0.057 17 0.051 19 0.057 31 0.128 19 0.042 19 0.045 17 0.035 19 0.045 19 0.040 4 0.009 1 0.005 6 0.009 1 0.010 18 0.043 19 0.042 1 0.005 15 0.187 6 0.008 1 0.004     1 0.019 1 0.005  
B1B95 19 0.088 20 0.068 20 0.068 20 0.057 20 0.067 20 0.065 20 0.070 20 0.059 19 0.016 19 0.019 5 0.017 1 0.010 6 0.018 1 0.012 20 0.062 20 0.067 1 0.011 20 0.072 13 0.087 1 0.011     1 0.002 1 0.010  
B3LYP 18 0.177 19 0.066 19 0.024 19 0.025 20 0.058 19 0.008 20 0.062 19 0.010 11 0.007 21 0.084 13 0.204 2 0.185 17 0.140 16 0.227 19 0.009 20 0.083 10 0.011 15 0.006 19 0.063 10 0.012 6 0.006 6 0.010 1 0.007 1 0.007 2 0.009
B3LYPultrafine 1 0.083 6 0.021 1 0.015 1 0.021 17 0.008 6 0.007 12 0.011 6 0.007 1 0.002 2 0.001 4 0.009 1 0.007 6 0.010 1 0.007 6 0.007 14 0.012 1 0.007 6 0.007 15 0.176 1 0.008     1 0.007 1 0.007  
B3PW91 11 0.078 19 0.021 19 0.021 19 0.024 19 0.014 19 0.015 17 0.015 19 0.013 11 0.011 19 0.016 4 0.014 1 0.007 6 0.014 1 0.008 19 0.013 19 0.015 1 0.008 15 0.187 6 0.012 1 0.008     1 0.006 1 0.007  
mPW1PW91 11 0.074 19 0.020 11 0.019 19 0.023 19 0.023 19 0.023 19 0.022 19 0.020 19 0.019 19 0.024 4 0.017 1 0.009 6 0.017 1 0.011 19 0.020 15 0.021 1 0.010 15 0.188 6 0.017 1 0.010     1 0.003 1 0.009  
M06-2X 6 0.067 6 0.014 18 0.187 6 0.023 15 0.152 6 0.011 6 0.012 6 0.014 6 0.014 8 0.014 4 0.017 1 0.012 6 0.017 1 0.017 6 0.011 8 0.016 1 0.012 6 0.011 8 0.017 1 0.012     1 0.000 1 0.011  
PBEPBE 11 0.099 20 0.065 10 0.041 10 0.046 20 0.048 19 0.027 20 0.053 19 0.029 19 0.028 19 0.023 15 0.188 2 0.138 6 0.008 16 0.227 18 0.028 19 0.025 1 0.005 5 0.014 12 0.059 1 0.005     1 0.018 1 0.005 2 0.020
PBEPBEultrafine 1 0.098 6 0.037 1 0.030 1 0.033 24 0.028 6 0.016 6 0.015 6 0.009 1 0.010 2 0.015 4 0.007 1 0.005 6 0.008 1 0.010 6 0.015 6 0.006 1 0.005 6 0.015 6 0.006 1 0.005     1 0.018 1 0.005  
PBE1PBE 6 0.077 6 0.016 6 0.016 6 0.028 15 0.121 6 0.012 6 0.014 6 0.014 6 0.014 6 0.012 4 0.017 1 0.008 6 0.017 1 0.010 6 0.012 6 0.015 1 0.009 6 0.012 6 0.016 1 0.009     1 0.004 1 0.008  
HSEh1PBE 6 0.077 16 0.101 6 0.015 6 0.028 18 0.107 6 0.012 15 0.123 6 0.014 6 0.014 6 0.013 4 0.017 1 0.008 6 0.017 1 0.010 6 0.012 16 0.113 1 0.009 6 0.012 6 0.017 1 0.009     1 0.004 1 0.008  
TPSSh 4 0.096 5 0.033 5 0.033 5 0.025 15 0.168 5 0.008 15 0.168 5 0.005 4 0.003 14 0.174 3 0.005   5 0.006 1 0.001 5 0.007 15 0.168 4 0.004 5 0.008 5 0.006 4 0.005     1 0.010 1 0.003  
wB97X-D 4 0.082 4 0.012 16 0.215 4 0.030 16 0.237 4 0.011 16 0.238 4 0.013 16 0.236 4 0.011 3 0.017   16 0.237 1 0.013 16 0.238 16 0.238 4 0.016 4 0.011 16 0.239 4 0.017     1 0.003 1 0.010  
B97D3 4 0.110 16 0.228 4 0.036 4 0.033 16 0.213 4 0.013 16 0.215 4 0.007 16 0.211 4 0.008 16 0.215   4 0.005 1 0.005 4 0.012 16 0.213 4 0.003 4 0.012 16 0.104 4 0.004     1 0.014 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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ Sadlej_pVTZ
Moller Plesset perturbation MP2 11 0.127 20 0.074 19 0.076 19 0.087 38 0.110 19 0.030 42 0.043 32 0.118 19 0.023 21 0.019 4 0.018 1 0.015 17 0.073 16 0.226 20 0.030 21 0.018 7 0.014 16 0.030 15 0.015 7 0.015 9 0.024 9 0.022 1 0.034 1 0.016 4 0.040
MP2=FULL 11 0.115 15 0.079 11 0.084 11 0.092 25 0.027 17 0.030 17 0.029 19 0.022 11 0.020 13 0.016 4 0.018 1 0.013 6 0.017 1 0.024 16 0.029 16 0.021 7 0.014 13 0.027 12 0.069 6 0.015 9 0.024 9 0.023 1 0.033 1 0.012 2 0.037
ROMP2 2 0.105 2 0.058 2 0.058 2 0.054 2 0.024 2 0.024 2 0.025 2 0.016 2 0.016 2 0.013 1 0.010   1 0.012   2 0.024 2 0.011   2 0.027              
MP3 1 0.078 1 0.011 1 0.011 1 0.017 18 0.040 1 0.008 15 0.176 1 0.003 1 0.003 1 0.002 4 0.015 1 0.008 6 0.013 1 0.018 6 0.005 6 0.013 1 0.011 1 0.009 1 0.008 1 0.011     1 0.009 1 0.008  
MP3=FULL   4 0.024 4 0.024 4 0.014 15 0.176 4 0.007 15 0.176 4 0.012 4 0.011 4 0.012 3 0.020   5 0.014 1 0.019 5 0.005 5 0.018   4 0.005 4 0.019       1 0.008 1 0.011  
MP4 4 0.091 10 0.058 1 0.043 1 0.049 15 0.065 1 0.031 1 0.031 4 0.015 11 0.061 6 0.050 4 0.017 1 0.015 6 0.017 1 0.028 6 0.026 11 0.035 1 0.012 6 0.028 6 0.016 1 0.013     1 0.032 1 0.016  
MP4=FULL 1 0.093 6 0.062 1 0.043 1 0.049 6 0.026 1 0.030 1 0.030 1 0.021 6 0.020 1 0.018 4 0.016 1 0.014 1 0.017 1 0.027 6 0.026 6 0.013 1 0.010 6 0.027 6 0.013 1 0.010     1 0.031 1 0.012  
B2PLYP 6 0.096 6 0.033 6 0.033 6 0.032 17 0.080 6 0.013 6 0.013 6 0.008 6 0.008 8 0.009 4 0.008 1 0.002 6 0.007 1 0.005 6 0.013 18 0.154 1 0.000 6 0.013 8 0.007 1 0.000     1 0.016 1 0.002  
B2PLYP=FULL 5 0.096 6 0.015 5 0.035 5 0.032 6 0.012 5 0.012 6 0.011 5 0.009 5 0.008 5 0.008 3 0.010   5 0.008 1 0.004 5 0.012 5 0.007   5 0.012 5 0.008       1 0.016 1 0.001  
B2PLYP=FULLultrafine 4 0.100 4 0.033 4 0.033 4 0.034 13 0.091 4 0.014 4 0.014 4 0.009 4 0.009 4 0.008 3 0.010   4 0.008 1 0.004 4 0.013 4 0.007   4 0.013 4 0.008       1 0.016 1 0.001  
Configuration interaction CID 4 0.075 11 0.041 9 0.021 9 0.015 17 0.052 1 0.006 1 0.006 11 0.016 4 0.014 6 0.096 4 0.022 1 0.011 1 0.008 1 0.024 2 0.006 2 0.018 1 0.014 1 0.007 1 0.010 1 0.014     1 0.007 1 0.010  
CISD 4 0.077 10 0.043 9 0.024 9 0.017 16 0.052   1 0.008 9 0.013 4 0.012 6 0.095 4 0.020 1 0.009 1 0.007 1 0.022 2 0.006 2 0.016 1 0.012 1 0.008 1 0.009 1 0.012     1 0.008 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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ Sadlej_pVTZ
Quadratic configuration interaction QCISD 6 0.100 18 0.042 9 0.040 11 0.030 19 0.026 11 0.032 14 0.026 15 0.030 14 0.031 12 0.038 4 0.008 1 0.000 6 0.005 1 0.008 14 0.024 14 0.035 1 0.003 6 0.012 8 0.009 1 0.003     1 0.017 1 0.000  
QCISD(T) 1 0.092 1 0.030 1 0.030 1 0.036 14 0.019 3 0.017 3 0.016 9 0.010 5 0.012 3 0.008 4 0.005 1 0.006 6 0.006 1 0.004 7 0.017 7 0.005 1 0.003 6 0.019 6 0.005 1 0.003     1 0.023 1 0.007  
QCISD(T)=FULL         6 0.017   6 0.017       3 0.006     1 0.003 6 0.017 6 0.004 6 0.005 6 0.019 6 0.005 6 0.006 1 0.020 1 0.003 1 0.023 1 0.003  
QCISD(TQ) 1 0.096 1 0.029 1 0.029 1 0.036 4 0.018 1 0.022 4 0.017 1 0.011 1 0.011 1 0.012 3 0.003 1 0.005 1 0.007 1 0.001 4 0.017 4 0.003 3 0.002 4 0.019 3 0.004 1 0.002          
QCISD(TQ)=FULL         3 0.015   3 0.014       2 0.000       3 0.015 3 0.002 1 0.004 3 0.017 3 0.004            
Coupled Cluster CCD 6 0.097 11 0.035 9 0.031 11 0.023 22 0.034 11 0.040 11 0.036 13 0.040 10 0.045 10 0.049 4 0.013 1 0.003 6 0.009 1 0.011 13 0.031 10 0.048 1 0.007 6 0.009 6 0.011 1 0.006 5 0.003 5 0.014 1 0.014 1 0.003  
CCSD 1 0.091 1 0.024 1 0.024 1 0.030 16 0.031 3 0.010 3 0.009 6 0.008 4 0.003 8 0.009 4 0.009 1 0.001 6 0.006 1 0.009 7 0.009 9 0.010 6 0.011 6 0.011 8 0.009 5 0.010     1 0.016 1 0.001  
CCSD=FULL 1 0.091 1 0.023 1 0.023 1 0.030 8 0.011 1 0.015 1 0.015 1 0.005 1 0.005 7 0.010 4 0.012 1 0.003 6 0.007 1 0.011 6 0.010 8 0.013 6 0.014 6 0.011 8 0.013 5 0.012     1 0.016 1 0.005  
CCSD(T) 1 0.092 1 0.029 1 0.029 1 0.036 15 0.036 10 0.017 10 0.029 10 0.009 9 0.010 7 0.008 5 0.005 2 0.044 6 0.005 1 0.003 12 0.017 15 0.019 6 0.004 11 0.019 11 0.033 5 0.004 10 0.039 10 0.025 1 0.023 1 0.006  
CCSD(T)=FULL 1 0.092 1 0.029 1 0.029 1 0.036 10 0.037 1 0.021 1 0.021 2 0.011 1 0.011 1 0.010 4 0.006 1 0.004 6 0.005 1 0.002 10 0.040 9 0.029 6 0.006 6 0.019 6 0.005 5 0.006 9 0.016 10 0.028 1 0.022 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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ Sadlej_pVTZ

rms differences (calculated - experiment) in Å
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 1 0.020 1 0.031   2 0.030 19 0.081 19 0.080 19 0.078 19 0.080 19 0.073 19 0.073
density functional LSDA 1 0.011 1 0.003     1 0.063 1 0.046 1 0.051 1 0.024 1 0.040 1 0.040
BLYP 1 0.019 1 0.005     1 0.065 1 0.046 1 0.054 1 0.024 1 0.051 1 0.051
B1B95 1 0.002 1 0.010     17 0.081 13 0.095 1 0.033 1 0.008 1 0.029 1 0.029
B3LYP 1 0.007 1 0.007   2 0.009 19 0.042 19 0.025 19 0.035 19 0.012 19 0.030 18 0.031
B3LYPultrafine 1 0.007 1 0.007     1 0.051 1 0.034 1 0.040 1 0.012 1 0.036 1 0.036
B3PW91 1 0.006 1 0.007     1 0.049 1 0.033 1 0.037 1 0.011 1 0.033 1 0.033
mPW1PW91 1 0.003 1 0.009     1 0.046 1 0.030 1 0.034 1 0.008 1 0.030 1 0.030
M06-2X 1 0.000 1 0.011     1 0.040 1 0.026 1 0.027 1 0.002 1 0.026 1 0.026
PBEPBE 1 0.018 1 0.005   2 0.020 1 0.063 1 0.045 1 0.051 1 0.024 1 0.048 1 0.048
PBEPBEultrafine 1 0.018 1 0.005     1 0.063 1 0.045 1 0.051 1 0.024 1 0.048 1 0.048
PBE1PBE 1 0.004 1 0.008     1 0.046 1 0.031 1 0.035 1 0.009 1 0.031 1 0.031
HSEh1PBE 1 0.004 1 0.008     1 0.047 1 0.031 1 0.036 1 0.010 1 0.031 1 0.031
TPSSh 1 0.010 1 0.003                
wB97X-D 1 0.003 1 0.010     4 0.040 4 0.021 4 0.030 4 0.006 4 0.031 4 0.031
B97D3 1 0.014 1 0.001                
Moller Plesset perturbation MP2 1 0.034 1 0.016   4 0.040 19 0.130 19 0.045 19 0.118 19 0.036 19 0.111 19 0.111
MP2=FULL 1 0.033 1 0.012   2 0.037 1 0.098 1 0.062 1 0.084 1 0.040 1 0.078 1 0.078
MP3 1 0.009 1 0.008     1 0.052 1 0.036 1 0.036 1 0.013 1 0.031 1 0.031
MP3=FULL 1 0.008 1 0.011                
MP4 1 0.032 1 0.016     1 0.085 1 0.057 1 0.074 1 0.037 1 0.067 1 0.067
MP4=FULL 1 0.031 1 0.012     1 0.085 1 0.057 1 0.074 1 0.037 1 0.067 1 0.067
B2PLYP 1 0.016 1 0.002     1 0.066 1 0.043 1 0.054 1 0.021 1 0.049 1 0.049
B2PLYP=FULL 1 0.016 1 0.001                
B2PLYP=FULLultrafine 1 0.016 1 0.001                
Configuration interaction CID 1 0.007 1 0.010     1 0.055 1 0.034 1 0.040 1 0.011 1 0.035 1 0.035
CISD 1 0.008 1 0.009     1 0.056 1 0.035 1 0.042 1 0.013 1 0.037 1 0.037
Quadratic configuration interaction QCISD 1 0.017 1 0.000     1 0.068 1 0.045 1 0.053 1 0.023 1 0.048 1 0.048
QCISD(T) 1 0.023 1 0.007     1 0.072 1 0.050 1 0.058 1 0.028 1 0.052 1 0.052
QCISD(T)=FULL 1 0.023 1 0.003                
QCISD(TQ)         1 0.072 1 0.050 1 0.058 1 0.028 1 0.053 1 0.052
Coupled Cluster CCD 1 0.014 1 0.003     1 0.064 1 0.042 1 0.050 1 0.019 1 0.045 1 0.044
CCSD 1 0.016 1 0.001     1 0.066 1 0.044 1 0.052 1 0.021 1 0.047 1 0.046
CCSD=FULL 1 0.016 1 0.005     1 0.066 1 0.044 1 0.052 1 0.021 1 0.046 1 0.046
CCSD(T) 1 0.023 1 0.006     1 0.072 1 0.050 1 0.058 1 0.028 1 0.052 1 0.052
CCSD(T)=FULL 1 0.022 1 0.002     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.