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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
C4H4N2O2 Uracil
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
HNCNH diiminomethane
C2H5N Aziridine
C3H4N2 1H-Pyrazole
C3H4N2 1H-Imidazole
C2H3N3 1H-1,2,4-Triazole
N2H4 Hydrazine
NH2CN cyanamide
C3H7N Cyclopropylamine
CH2NH Methanimine
B3N3H6 borazine
HNC hydrogen isocyanide
NH3 Ammonia
HN3 hydrogen azide
NH2OH hydroxylamine
NH2 Amino radical
BH3NH3 borane ammonia
NH Imidogen
HNO Nitrosyl hydride
N2H2 (E)-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 43 0.027
PM3 80 0.133
PM6 66 0.085
composite G2 83 0.324
G3 87 0.301
G3B3 87 0.103
G3MP2 15 0.013
G4 66 0.114
CBS-Q 82 0.311
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 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 88 0.028 83 0.117 84 0.018 84 0.023 171 0.188 88 0.021 89 0.097 88 0.022 88 0.021 90 0.021 63 0.022 7 0.314 76 0.130 72 0.133 88 0.017 87 0.023 61 0.023 88 0.019 87 0.092 52 0.117 6 0.027 6 0.030 3 0.009 3 0.014 5 0.012
ROHF   8 0.006 8 0.006   9 0.015 8 0.013 8 0.014 8 0.016             8 0.006 8 0.016                  
density functional LSDA 31 0.065 54 0.031 38 0.035 33 0.025 49 0.020 54 0.019 54 0.019 54 0.017 52 0.018 52 0.018 7 0.007 3 0.008 12 0.010   54 0.024 54 0.017 3 0.008 54 0.020 32 0.012 3 0.008     3 0.013 3 0.009  
BLYP 88 0.068 88 0.029 87 0.029 84 0.021 148 0.098 88 0.019 88 0.018 87 0.017 87 0.017 90 0.017 7 0.008 3 0.009 28 0.012   88 0.023 88 0.015 3 0.009 62 0.016 19 0.010 3 0.009     3 0.015 3 0.009  
B1B95 89 0.119 89 0.110 88 0.018 89 0.110 90 0.013 89 0.110 88 0.013 88 0.013 88 0.014 91 0.108 7 0.005 3 0.002 28 0.010   89 0.110 89 0.110 6 0.003 88 0.110 61 0.015 6 0.004     3 0.003 3 0.003  
B3LYP 88 0.054 84 0.020 84 0.020 84 0.016 92 0.014 88 0.014 88 0.014 88 0.013 50 0.013 93 0.105 56 0.012 6 0.001 71 0.147 72 0.136 88 0.016 88 0.013 48 0.146 81 0.014 86 0.130 49 0.007 6 0.026 6 0.021 3 0.006 3 0.001 5 0.007
B3LYPultrafine 3 0.050 20 0.262 3 0.009 3 0.007 84 0.114 16 0.008 43 0.161 16 0.007 3 0.003 3 0.005 7 0.003 7 0.381 24 0.009   28 0.012 59 0.136 3 0.000 28 0.009 68 0.124 3 0.000     3 0.006 3 0.001  
B3PW91 50 0.053 84 0.019 84 0.019 84 0.016 88 0.013 88 0.013 87 0.013 88 0.013 50 0.013 88 0.013 7 0.003 3 0.000 28 0.009   88 0.015 88 0.014 3 0.000 62 0.012 31 0.014 3 0.000     3 0.005 3 0.001  
mPW1PW91 50 0.050 84 0.018 60 0.018 88 0.016 88 0.013 88 0.013 88 0.013 88 0.014 87 0.014 88 0.013 7 0.004 3 0.001 28 0.009   88 0.014 81 0.013 3 0.002 72 0.012 28 0.009 3 0.002     3 0.004 3 0.001  
M06-2X 28 0.038 28 0.011 83 0.153 28 0.010 70 0.147 28 0.009 28 0.008 28 0.008 28 0.008 47 0.012 7 0.003 3 0.000 28 0.009   28 0.010 45 0.013 3 0.001 28 0.009 45 0.013 3 0.001     3 0.004 3 0.000  
PBEPBE 54 0.064 88 0.028 48 0.027 48 0.019 90 0.018 88 0.017 88 0.017 88 0.016 87 0.016 90 0.016 59 0.015 6 0.009 28 0.012 72 0.137 84 0.022 88 0.015 6 0.014 34 0.015 63 0.014 6 0.014     3 0.014 3 0.010 5 0.014
PBEPBEultrafine 3 0.062 20 0.274 3 0.021 3 0.000 115 0.144 16 0.014 22 0.236 16 0.012 3 0.012 3 0.013 7 0.008 7 0.402 24 0.012   28 0.019 28 0.012 3 0.009 28 0.015 32 0.190 3 0.009     3 0.014 3 0.010  
PBE1PBE 28 0.041 28 0.011 28 0.011 28 0.010 67 0.153 28 0.009 28 0.009 28 0.009 28 0.009 28 0.009 7 0.003 3 0.000 28 0.009   28 0.010 28 0.009 3 0.001 28 0.009 28 0.009 3 0.001     3 0.005 3 0.000  
HSEh1PBE 28 0.041 64 0.158 28 0.011 28 0.010 70 0.150 28 0.009 64 0.157 28 0.009 28 0.009 28 0.009 7 0.004 3 0.001 28 0.009   28 0.010 64 0.157 3 0.001 28 0.009 28 0.009 3 0.001     3 0.004 3 0.001  
TPSSh 4 0.061 24 0.015 24 0.015 24 0.010 72 0.138 24 0.010 72 0.138 24 0.009 4 0.003 64 0.145 4 0.002   24 0.009   24 0.013 72 0.137 4 0.002 24 0.010 24 0.009 4 0.002     3 0.009 3 0.003  
wB97X-D 12 0.042 12 0.007 72 0.141 12 0.011 72 0.138 12 0.008 72 0.138 12 0.008 72 0.138 12 0.008 4 0.005   72 0.137   72 0.138 72 0.136 12 0.010 12 0.007 72 0.136 12 0.010     3 0.004 3 0.001  
B97D3 4 0.069 68 0.146 4 0.019 4 0.003 68 0.142 4 0.007 68 0.142 4 0.005 68 0.142 4 0.006 72 0.137   4 0.003   4 0.013 68 0.141 4 0.002 4 0.008 68 0.151 4 0.002     3 0.010 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 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 50 0.050 89 0.115 88 0.016 88 0.014 179 0.114 88 0.013 167 0.135 146 0.097 88 0.013 98 0.013 14 0.003 7 0.383 76 0.141 72 0.136 88 0.015 113 0.014 26 0.007 81 0.014 89 0.109 21 0.008 12 0.020 12 0.017 3 0.008 3 0.000 10 0.008
MP2=FULL 47 0.049 81 0.016 56 0.016 56 0.015 119 0.092 87 0.014 87 0.014 88 0.014 50 0.013 63 0.015 7 0.005 3 0.002 28 0.009   81 0.014 82 0.016 26 0.009 51 0.014 62 0.014 17 0.009 12 0.020 12 0.017 3 0.007 3 0.003 5 0.008
MP3 3 0.052 3 0.008 3 0.008 3 0.002 86 0.013 3 0.001 72 0.135 3 0.002 3 0.000 3 0.000 7 0.005 3 0.002 24 0.010   24 0.011 24 0.011 3 0.004 3 0.007 3 0.002 3 0.004     3 0.007 3 0.002  
MP3=FULL   12 0.009 12 0.009 12 0.007 72 0.135 12 0.010 68 0.139 12 0.010 12 0.009 12 0.010 4 0.008   24 0.010   24 0.010 24 0.013   12 0.008 12 0.012       3 0.006 3 0.005  
MP4 9 0.064 60 0.021 5 0.011 6 0.005 72 0.015 3 0.002 3 0.002 26 0.007 41 0.011 10 0.016 7 0.002 3 0.002 28 0.009   28 0.013 42 0.011 3 0.000 28 0.012 28 0.008 3 0.001     3 0.011 3 0.003  
MP4=FULL 3 0.055 28 0.013 3 0.012 3 0.001 24 0.010 3 0.001 3 0.001 3 0.002 28 0.009 3 0.002 7 0.003 3 0.001 3 0.002   28 0.013 28 0.009 3 0.002 28 0.011 26 0.009 3 0.001     3 0.010 3 0.000  
B2PLYP 20 0.043 20 0.011 20 0.011 20 0.008 80 0.136 20 0.007 25 0.007 20 0.007 20 0.007 39 0.012 7 0.004 3 0.001 20 0.007   20 0.010 85 0.125 3 0.002 20 0.008 37 0.013 3 0.002     3 0.006 3 0.000  
B2PLYP=FULL 20 0.043 25 0.013 20 0.011 20 0.008 25 0.007 20 0.007 25 0.006 20 0.007 20 0.007 20 0.007 4 0.005   20 0.007   20 0.010 20 0.007   20 0.008 20 0.007       3 0.005 3 0.001  
B2PLYP=FULLultrafine 12 0.042 12 0.009 12 0.009 12 0.009 46 0.152 12 0.008 12 0.008 12 0.009 12 0.008 12 0.009 4 0.005   12 0.009   12 0.009 12 0.009   12 0.008 12 0.009       3 0.005 3 0.001  
Configuration interaction CID 8 0.066 50 0.017 52 0.017 52 0.016 87 0.014 7 0.024 7 0.024 70 0.016 8 0.013 10 0.012 7 0.009 3 0.004 3 0.003   7 0.020 16 0.005 3 0.006 3 0.005 3 0.004 3 0.006     3 0.005 3 0.004  
CISD 16 0.057 64 0.019 52 0.017 52 0.016 86 0.014 6 0.026 7 0.024 52 0.017 8 0.013 10 0.012 7 0.009 3 0.004 3 0.003   7 0.020 16 0.004 3 0.006 3 0.006 3 0.004 3 0.006     3 0.005 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 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 10 0.072 83 0.283 60 0.019 51 0.016 102 0.014 68 0.013 66 0.013 76 0.013 65 0.012 51 0.013 7 0.003 3 0.000 24 0.008   71 0.115 67 0.013 3 0.002 28 0.010 45 0.013 3 0.002     3 0.009 3 0.000  
QCISD(T) 3 0.058 3 0.014 3 0.014 3 0.003 61 0.366 18 0.006 18 0.005 35 0.008 9 0.008 7 0.005 7 0.002 3 0.002 28 0.009   44 0.015 44 0.007 3 0.000 31 0.012 27 0.007 3 0.000     3 0.011 3 0.003  
QCISD(T)=FULL         16 0.009   16 0.007       4 0.004       16 0.012 16 0.008 13 0.010 16 0.010 16 0.008 9 0.004     3 0.010 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 67 0.020 53 0.018 55 0.015 118 0.014 66 0.013 62 0.013 72 0.013 36 0.011 38 0.010 14 0.003 3 0.001 28 0.009   75 0.111 51 0.009 3 0.003 38 0.010 31 0.009 3 0.003 5 0.026 5 0.018 3 0.008 3 0.001  
CCSD 3 0.058 3 0.012 3 0.012 3 0.001 79 0.317 18 0.005 18 0.003 28 0.007 7 0.003 37 0.013 7 0.004 3 0.000 24 0.008   37 0.013 54 0.012 13 0.004 28 0.010 41 0.014 5 0.002     3 0.009 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 7 0.005 3 0.001 28 0.009   28 0.012 45 0.015 13 0.006 28 0.010 41 0.015 5 0.004     3 0.008 3 0.003  
CCSD(T) 3 0.058 9 0.356 3 0.014 3 0.003 71 0.115 36 0.008 23 0.205 34 0.008 15 0.007 11 0.004 14 0.002 7 0.377 24 0.008   44 0.017 51 0.010 20 0.007 36 0.012 33 0.175 14 0.008 12 0.022 12 0.016 3 0.011 3 0.002  
CCSD(T)=FULL 3 0.058 3 0.014 3 0.014 3 0.002 34 0.024 3 0.002 3 0.001 3 0.002 3 0.004 3 0.002 7 0.003 3 0.001 24 0.008   31 0.016 33 0.013 18 0.008 31 0.011 31 0.009 10 0.004 12 0.021 12 0.016 3 0.010 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 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 3 0.009 3 0.014   5 0.012 84 0.019 88 0.017 84 0.021 89 0.095 85 0.110 84 0.022
density functional LSDA 3 0.013 3 0.009     3 0.007 3 0.023 3 0.007 3 0.019 3 0.001 3 0.001
BLYP 3 0.015 3 0.009     3 0.010 3 0.022 3 0.007 3 0.016 3 0.005 3 0.006
B1B95 3 0.003 3 0.003     65 0.149 42 0.016 4 0.007 4 0.003 4 0.007 4 0.007
B3LYP 3 0.006 3 0.001   5 0.007 84 0.019 88 0.017 84 0.018 88 0.015 85 0.131 84 0.017
B3LYPultrafine 3 0.006 3 0.001     3 0.002 3 0.013 3 0.001 4 0.523 3 0.004 3 0.003
B3PW91 3 0.005 3 0.001     3 0.001 3 0.010 3 0.004 3 0.006 3 0.006 3 0.006
mPW1PW91 3 0.004 3 0.001     3 0.003 3 0.008 3 0.006 3 0.004 3 0.008 3 0.008
M06-2X 3 0.004 3 0.000     3 0.006 3 0.006 3 0.011 3 0.001 3 0.007 3 0.007
PBEPBE 3 0.014 3 0.010   5 0.014 3 0.006 3 0.019 3 0.004 3 0.014 3 0.002 3 0.003
PBEPBEultrafine 3 0.014 3 0.010     3 0.006 3 0.019 3 0.004 3 0.014 3 0.002 3 0.003
PBE1PBE 3 0.005 3 0.000     3 0.003 3 0.009 3 0.005 3 0.004 3 0.007 3 0.007
HSEh1PBE 3 0.004 3 0.001     3 0.002 3 0.009 3 0.005 3 0.005 3 0.007 3 0.007
TPSSh 3 0.009 3 0.003                
wB97X-D 3 0.004 3 0.001     12 0.007 12 0.009 12 0.008 12 0.007 12 0.009 12 0.009
B97D3 3 0.010 3 0.005                
Moller Plesset perturbation MP2 3 0.008 3 0.000   10 0.008 88 0.019 88 0.017 88 0.017 89 0.108 89 0.116 88 0.017
MP2=FULL 3 0.007 3 0.003   5 0.008 3 0.008 3 0.012 3 0.003 3 0.006 3 0.003 3 0.004
MP3 3 0.007 3 0.002     3 0.010 3 0.013 3 0.004 3 0.006 3 0.004 3 0.004
MP3=FULL 3 0.006 3 0.005                
MP4 3 0.011 3 0.003     3 0.012 3 0.016 3 0.007 3 0.010 3 0.007 3 0.007
MP4=FULL 3 0.010 3 0.000     3 0.012 3 0.016 3 0.007 3 0.010 3 0.006 3 0.006
B2PLYP 3 0.006 3 0.000     3 0.003 3 0.011 3 0.001 3 0.006 3 0.002 3 0.002
B2PLYP=FULL 3 0.005 3 0.001                
B2PLYP=FULLultrafine 3 0.005 3 0.001                
Configuration interaction CID 3 0.005 3 0.004     3 0.010 3 0.012 3 0.004 3 0.005 3 0.004 3 0.004
CISD 3 0.005 3 0.004     3 0.010 3 0.012 3 0.004 3 0.006 3 0.004 3 0.004
Quadratic configuration interaction QCISD 3 0.009 3 0.000     3 0.013 3 0.016 3 0.008 3 0.009 3 0.007 3 0.007
QCISD(T) 3 0.011 3 0.003     3 0.014 3 0.017 3 0.008 3 0.011 3 0.008 3 0.008
QCISD(T)=FULL 3 0.010 3 0.001                
QCISD(TQ)         3 0.014 3 0.017 3 0.009 3 0.011 3 0.008 3 0.008
Coupled Cluster CCD 3 0.008 3 0.001     3 0.013 3 0.015 3 0.007 3 0.009 3 0.007 3 0.007
CCSD 3 0.009 3 0.000     3 0.013 3 0.016 3 0.008 3 0.009 3 0.007 3 0.007
CCSD=FULL 3 0.008 3 0.003     3 0.013 3 0.016 3 0.008 3 0.009 3 0.007 3 0.007
CCSD(T) 3 0.011 3 0.002     3 0.014 3 0.017 3 0.008 3 0.010 3 0.008 3 0.008
CCSD(T)=FULL 3 0.010 3 0.001     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.