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Comparison of experiment and theory for rNH

Species with coordinate rNH
Species Name
H2ONH3 Water Ammonia Dimer
H2NCH2COOH Glycine
NH2CONH2 Urea
CH3CONH2 Acetamide
CH3NH2 methyl amine
CH3CH2NH2 Ethylamine
CHONH2 formamide
HNCO Isocyanic acid
C(CH3)3NH2 2-Propanamine, 2-methyl-
C4H5N Pyrrole
C5H11N Piperidine
C4H9N Pyrrolidine
CH3NHCH3 Dimethylamine
C2H5N Aziridine
C3H4N2 1H-Pyrazole
C3H4N2 1H-Imidazole
C2H3N3 1H-1,2,4-Triazole
N2H4 Hydrazine
NH2CN cyanamide
C3H7N Cyclopropylamine
CH2NH Methanimine
HNC hydrogen isocyanide
NH3 Ammonia
HN3 hydrogen azide
NH2OH hydroxylamine
NH2 Amino radical
NH Imidogen
HNO Nitrosyl hydride
N2H2 trans-diazine
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 28 0.022
PM3 68 0.143
PM6 57 0.090
composite G2 68 0.358
G3 71 0.333
G3B3 71 0.111
G3MP2 9 0.012
G4 57 0.122
CBS-Q 66 0.346
molecular mechanics DREIDING 5 0.009

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 72 0.026 67 0.129 68 0.018 68 0.023 153 0.198 72 0.020 73 0.107 72 0.022 72 0.020 74 0.021 56 0.023 7 0.314 64 0.139 72 0.016 71 0.022 46 0.022 72 0.018 71 0.101 37 0.137 6 0.027 6 0.030 3 0.014 5 0.012
ROHF   6 0.004 6 0.004   6 0.013 6 0.013 6 0.014 6 0.017           6 0.006 6 0.016                
density functional LSDA 67 0.172 72 0.157 72 0.157 68 0.160 68 0.149 71 0.146 71 0.150 68 0.151 69 0.147 68 0.016 3 0.008 3 0.008 24 0.013 70 0.021 71 0.144 3 0.008 70 0.018 27 0.013 3 0.008     3 0.009  
SVWN 3 0.051 57 0.183 3 0.009 3 0.005 56 0.184 24 0.015 57 0.182 24 0.013 24 0.013 24 0.013 3 0.008 3 0.008 49 0.196 24 0.019 24 0.013 3 0.008 24 0.016 24 0.013 3 0.008     3 0.009  
BLYP 72 0.066 72 0.028 71 0.028 68 0.020 120 0.106 72 0.018 72 0.017 71 0.016 71 0.016 74 0.016 3 0.010 3 0.009 24 0.013 72 0.022 72 0.015 3 0.009 55 0.016 15 0.011 3 0.009     3 0.009  
B1B95 73 0.129 73 0.121 72 0.017 73 0.121 74 0.012 73 0.121 72 0.013 72 0.013 72 0.013 75 0.119 3 0.002 3 0.002 24 0.010 73 0.121 73 0.121 4 0.003 72 0.122 52 0.013 4 0.003     3 0.003  
B3LYP 72 0.052 68 0.019 68 0.019 68 0.015 76 0.013 72 0.013 72 0.013 72 0.013 35 0.011 75 0.115 49 0.013 6 0.001 59 0.159 72 0.015 72 0.013 34 0.173 66 0.013 71 0.143 36 0.008 6 0.026 6 0.021 3 0.001 5 0.007
B3LYPultrafine 3 0.050 16 0.293 3 0.009 3 0.007 68 0.127 12 0.009 39 0.169 12 0.008 3 0.003 3 0.005 3 0.001 7 0.381 20 0.010 24 0.012 55 0.141 3 0.000 24 0.010 59 0.133 3 0.000     3 0.001  
B3PW91 35 0.051 68 0.018 68 0.018 68 0.015 72 0.013 72 0.013 71 0.013 72 0.013 35 0.011 72 0.013 3 0.000 3 0.000 24 0.009 72 0.015 72 0.013 3 0.000 55 0.012 31 0.014 3 0.000     3 0.001  
mPW1PW91 35 0.048 68 0.017 45 0.017 72 0.015 72 0.013 72 0.013 72 0.013 72 0.013 71 0.013 72 0.013 3 0.001 3 0.001 24 0.010 72 0.014 66 0.012 3 0.002 65 0.012 24 0.010 3 0.002     3 0.001  
M06-2X 24 0.036 24 0.012 69 0.137 24 0.010 62 0.157 24 0.009 24 0.009 24 0.009 24 0.009 47 0.012 3 0.000 3 0.000 24 0.009 24 0.011 45 0.013 3 0.001 24 0.009 45 0.013 3 0.001     3 0.000  
PBEPBE 39 0.062 72 0.027 35 0.026 35 0.018 74 0.018 72 0.017 72 0.016 72 0.015 71 0.016 74 0.016 52 0.015 6 0.009 24 0.013 68 0.021 72 0.015 4 0.010 29 0.015 57 0.014 4 0.010     3 0.010 5 0.014
PBEPBEultrafine 3 0.062 16 0.306 3 0.021 3 0.000 108 0.149 12 0.014 18 0.261 12 0.012 3 0.012 3 0.013 3 0.009 7 0.402 20 0.012 24 0.019 24 0.012 3 0.009 24 0.015 28 0.203 3 0.009     3 0.010  
PBE1PBE 24 0.039 24 0.012 24 0.012 24 0.011 59 0.163 24 0.010 24 0.009 24 0.009 24 0.009 24 0.010 3 0.000 3 0.000 24 0.009 24 0.011 24 0.010 3 0.001 24 0.010 24 0.010 3 0.001     3 0.000  
HSEh1PBE 24 0.039 57 0.167 24 0.012 24 0.011 59 0.163 24 0.010 57 0.166 24 0.009 24 0.009 24 0.010 3 0.001 3 0.001 24 0.010 24 0.011 57 0.166 3 0.001 24 0.010 24 0.010 3 0.001     3 0.001  
TPSSh   20 0.015 20 0.015 20 0.011 60 0.148 20 0.011 60 0.148 20 0.010   52 0.157     20 0.010 20 0.014 60 0.146   20 0.011 20 0.010       3 0.003  
wB97X-D 8 0.036 8 0.008 59 0.152 8 0.012 59 0.149 8 0.009 59 0.148 8 0.010 59 0.148 8 0.010     59 0.148 59 0.148 59 0.147 8 0.011 8 0.009 59 0.147 8 0.011     3 0.001  
B97D3   55 0.158     55 0.154       55 0.154                 55 0.152       3 0.005  
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 35 0.050 73 0.127 72 0.016 72 0.014 151 0.122 72 0.013 151 0.141 118 0.105 72 0.013 82 0.012 10 0.002 7 0.383 64 0.151 72 0.015 95 0.013 16 0.008 66 0.013 78 0.117 15 0.008 12 0.020 12 0.017 3 0.000 10 0.008
MP2=FULL 33 0.049 66 0.016 43 0.016 43 0.014 103 0.099 71 0.013 71 0.013 72 0.013 35 0.011 54 0.014 3 0.003 3 0.002 24 0.009 66 0.014 71 0.015 16 0.010 37 0.014 56 0.014 12 0.010 12 0.020 12 0.017 3 0.003 5 0.008
MP3 3 0.052 3 0.008 3 0.008 3 0.002 70 0.013 3 0.001 60 0.145 3 0.002 3 0.000 3 0.000 3 0.003 3 0.002 20 0.011 20 0.011 20 0.012 3 0.004 3 0.007 3 0.002 3 0.004     3 0.002  
MP3=FULL   8 0.010 8 0.010 8 0.009 60 0.145 8 0.011 56 0.150 8 0.011 8 0.011 8 0.012     20 0.011 20 0.011 20 0.013   8 0.009 8 0.013       3 0.005  
MP4 9 0.064 47 0.020 5 0.011 6 0.005 57 0.014 3 0.002 3 0.002 20 0.008 30 0.013 10 0.016 3 0.002 3 0.002 24 0.009 24 0.014 36 0.012 3 0.000 24 0.012 24 0.009 3 0.001     3 0.003  
MP4=FULL 3 0.055 24 0.013 3 0.012 3 0.001 20 0.011 3 0.001 3 0.001 3 0.002 24 0.009 3 0.002 3 0.000 3 0.001 3 0.002 24 0.013 24 0.010 3 0.002 24 0.012 22 0.010 3 0.001     3 0.000  
B2PLYP 16 0.040 16 0.011 16 0.011 16 0.009 72 0.144 16 0.008 19 0.007 16 0.007 16 0.008 39 0.012 3 0.001 3 0.001 16 0.007 16 0.011 73 0.132 3 0.002 16 0.008 37 0.013 3 0.002     3 0.000  
B2PLYP=FULL 16 0.040 19 0.013 16 0.011 16 0.009 19 0.007 16 0.008 19 0.007 16 0.007 16 0.008 16 0.008     16 0.007 16 0.010 16 0.008   16 0.008 16 0.008       3 0.001  
B2PLYP=FULLultrafine 8 0.036 8 0.009 8 0.009 8 0.010 46 0.152 8 0.010 8 0.009 8 0.010 8 0.010 8 0.010     8 0.010 8 0.010 8 0.011   8 0.009 8 0.011       3 0.001  
Configuration interaction CID 8 0.066 37 0.016 39 0.016 39 0.015 71 0.014 7 0.024 7 0.024 55 0.015 8 0.013 10 0.012 3 0.005 3 0.004 3 0.003 7 0.020 14 0.005 3 0.006 3 0.005 3 0.004 3 0.006     3 0.004  
CISD 16 0.057 49 0.018 39 0.016 39 0.015 70 0.014 6 0.026 7 0.024 39 0.015 8 0.013 10 0.012 3 0.004 3 0.004 3 0.003 7 0.020 14 0.004 3 0.006 3 0.006 3 0.004 3 0.006     3 0.004  
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 10 0.072 67 0.315 45 0.018 38 0.015 87 0.013 53 0.011 51 0.012 61 0.012 58 0.012 49 0.013 3 0.001 3 0.000 20 0.009 56 0.129 63 0.013 3 0.002 24 0.011 45 0.013 3 0.002     3 0.000  
QCISD(T) 3 0.058 3 0.014 3 0.014 3 0.003 51 0.400 16 0.005 16 0.004 29 0.008 9 0.008 7 0.005 3 0.001 3 0.002 24 0.009 36 0.015 36 0.008 3 0.000 25 0.012 21 0.008 3 0.000     3 0.003  
QCISD(T)=FULL         12 0.010   12 0.008             12 0.012 12 0.009 9 0.011 12 0.010 12 0.009 5 0.001     3 0.001  
QCISD(TQ) 3 0.058 3 0.014 3 0.014 3 0.003 12 0.010 3 0.003 12 0.008 3 0.002 3 0.005 3 0.004 3 0.001 3 0.002 3 0.002 12 0.013 8 0.002 3 0.000 8 0.011 5 0.003 3 0.000        
QCISD(TQ)=FULL         12 0.010   8 0.002             12 0.012 8 0.003 3 0.002 8 0.010 5 0.001 3 0.002        
Coupled Cluster CCD 10 0.072 52 0.018 40 0.017 42 0.015 102 0.013 51 0.012 47 0.012 57 0.012 30 0.012 32 0.011 10 0.001 3 0.001 24 0.009 60 0.124 43 0.010 3 0.003 32 0.010 25 0.010 3 0.003 5 0.026 5 0.018 3 0.001  
CCSD 3 0.058 3 0.012 3 0.012 3 0.001 71 0.335 16 0.004 16 0.003 22 0.008 7 0.003 37 0.013 3 0.001 3 0.000 20 0.009 31 0.013 52 0.012 9 0.002 24 0.011 41 0.014 5 0.002     3 0.000  
CCSD=FULL 3 0.058 3 0.012 3 0.012 3 0.001 47 0.012 3 0.000 3 0.000 3 0.000 3 0.002 35 0.014 3 0.002 3 0.001 24 0.009 24 0.012 45 0.015 9 0.004 24 0.010 41 0.015 5 0.004     3 0.003  
CCSD(T) 3 0.058 8 0.377 3 0.014 3 0.003 61 0.124 30 0.009 17 0.239 28 0.008 10 0.008 7 0.005 8 0.002 7 0.377 20 0.009 34 0.018 41 0.011 14 0.008 28 0.012 25 0.201 8 0.010 12 0.022 12 0.016 3 0.002  
CCSD(T)=FULL 3 0.058 3 0.014 3 0.014 3 0.002 28 0.022 3 0.002 3 0.001 3 0.002 3 0.004 3 0.002 3 0.000 3 0.001 20 0.009 27 0.017 29 0.014 12 0.009 27 0.011 27 0.009 4 0.002 12 0.021 12 0.016 3 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

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 68 0.019 72 0.016 68 0.021 73 0.104 69 0.121 68 0.021
density functional LSDA 3 0.007 3 0.023 3 0.007 3 0.019 3 0.001 3 0.001
SVWN 3 0.007 3 0.023 3 0.007 3 0.019 3 0.001 3 0.001
BLYP 3 0.010 3 0.022 3 0.007 3 0.016 3 0.005 3 0.006
B1B95 58 0.157 41 0.016 4 0.007 4 0.003 4 0.007 4 0.007
B3LYP 68 0.018 72 0.017 68 0.016 72 0.014 69 0.145 68 0.016
B3LYPultrafine 3 0.002 3 0.013 3 0.001 4 0.523 3 0.004 3 0.003
B3PW91 3 0.001 3 0.010 3 0.004 3 0.006 3 0.006 3 0.006
mPW1PW91 3 0.003 3 0.008 3 0.006 3 0.004 3 0.008 3 0.008
M06-2X 3 0.006 3 0.006 3 0.011 3 0.001 3 0.007 3 0.007
PBEPBE 3 0.006 3 0.019 3 0.004 3 0.014 3 0.002 3 0.003
PBEPBEultrafine 3 0.006 3 0.019 3 0.004 3 0.014 3 0.002 3 0.003
PBE1PBE 3 0.003 3 0.009 3 0.005 3 0.004 3 0.007 3 0.007
HSEh1PBE 3 0.002 3 0.009 3 0.005 3 0.005 3 0.007 3 0.007
wB97X-D 8 0.008 8 0.010 8 0.009 8 0.009 8 0.010 8 0.010
Moller Plesset perturbation MP2 72 0.019 72 0.017 72 0.016 73 0.119 73 0.128 72 0.016
MP2=FULL 3 0.008 3 0.012 3 0.003 3 0.006 3 0.003 3 0.004
MP3 3 0.010 3 0.013 3 0.004 3 0.006 3 0.004 3 0.004
MP4 3 0.012 3 0.016 3 0.007 3 0.010 3 0.007 3 0.007
MP4=FULL 3 0.012 3 0.016 3 0.007 3 0.010 3 0.006 3 0.006
B2PLYP 3 0.003 3 0.011 3 0.001 3 0.006 3 0.002 3 0.002
Configuration interaction CID 3 0.010 3 0.012 3 0.004 3 0.005 3 0.004 3 0.004
CISD 3 0.010 3 0.012 3 0.004 3 0.006 3 0.004 3 0.004
Quadratic configuration interaction QCISD 3 0.013 3 0.016 3 0.008 3 0.009 3 0.007 3 0.007
QCISD(T) 3 0.014 3 0.017 3 0.008 3 0.011 3 0.008 3 0.008
QCISD(TQ) 3 0.014 3 0.017 3 0.009 3 0.011 3 0.008 3 0.008
Coupled Cluster CCD 3 0.013 3 0.015 3 0.007 3 0.009 3 0.007 3 0.007
CCSD 3 0.013 3 0.016 3 0.008 3 0.009 3 0.007 3 0.007
CCSD=FULL 3 0.013 3 0.016 3 0.008 3 0.009 3 0.007 3 0.007
CCSD(T) 3 0.014 3 0.017 3 0.008 3 0.010 3 0.008 3 0.008
CCSD(T)=FULL 3 0.014 3 0.017 3 0.008 3 0.010 3 0.008 3 0.008
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.