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Comparison of experiment and theory for rNO

Species with coordinate rNO
Species Name
CH3NO2 Methane, nitro-
C6H5NO2 Nitrobenzene
CH3CHNOH Acetaldoxime
C3H3NO Isoxazole
HCNO fulminic acid
CH3CH(CH3)ONO Iso-propyl nitrite
CH3NO3 Methyl nitrate
CH3ONO Methyl nitrite
C2H5NO3 Nitric acid, ethyl ester
ClNO Nitrosyl chloride
C2H6N2O2 Dimethylnitroamine
C4H5NO Isoxazole, 5-methyl-
HNO3 Nitric acid
HNO2 Nitrous acid
FNO Nitrosyl fluoride
FNO3 Fluorine nitrate
NH2OH hydroxylamine
FNO2 Nitryl fluoride
N2O Nitrous oxide
NO Nitric oxide
NO2 Nitrogen dioxide
N2O4 Dinitrogen tetroxide
N2O3 Dinitrogen trioxide
NO3 Nitrogen trioxide
BrNO Nitrosyl bromide
ClNO2 Nitryl chloride
F3NO Nitrogen trifluoride oxide
HNO Nitrosyl hydride
C4H5NO 3-Methylisoxazole
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 18 0.043
PM3 57 0.314
PM6 57 0.033
composite G2 49 0.332
G3 58 0.306
G3B3 59 0.010
G3MP2 5 0.022
G4 58 0.026
CBS-Q 46 0.343

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-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVTZ Sadlej_pVTZ
hartree fock HF 58 0.066 60 0.046 58 0.047 57 0.035 141 0.040 58 0.041 58 0.039 58 0.046 60 0.045 57 0.042 49 0.048 3 0.027 59 0.048 60 0.044 60 0.046 17 0.044 55 0.042 59 0.318 9 0.043 3 0.038 3 0.026 3 0.029 1 0.038 4 0.028
ROHF 2 0.031 8 0.027 8 0.028 5 0.009 11 0.047 8 0.029 8 0.030 8 0.040 5 0.043 2 0.037 2 0.041 1 0.039 4 0.039 8 0.036 8 0.040 5 0.044 5 0.036 5 0.043 5 0.044          
density functional LSDA 60 0.094 60 0.053 60 0.053 60 0.036 60 0.012 60 0.012 60 0.011 60 0.013 60 0.013 60 0.014 1 0.009 1 0.009 13 0.012 60 0.013 60 0.013 1 0.009 57 0.012 12 0.014 1 0.009          
SVWN 1 0.092 55 0.056 1 0.044 1 0.031 52 0.013 13 0.009 55 0.027 13 0.012 13 0.012 13 0.011 1 0.009 1 0.009 53 0.026 13 0.011 13 0.012 1 0.009 10 0.008 10 0.011 1 0.009       1 0.008  
BLYP 58 0.124 58 0.088 52 0.088 57 0.076 110 0.032 58 0.033 57 0.034 52 0.034 55 0.034 57 0.027 1 0.007 1 0.007 13 0.031 57 0.033 60 0.031 1 0.008 48 0.431 8 0.017 1 0.007       1 0.008  
B1B95 57 0.087 59 0.052 59 0.052 59 0.032 61 0.013 59 0.011 59 0.011 59 0.014 57 0.014 58 0.015 1 0.016 1 0.016 13 0.013 59 0.013 61 0.017 2 0.012 55 0.014 42 0.019 2 0.027          
B3LYP 58 0.394 60 0.061 58 0.062 58 0.044 62 0.008 58 0.008 60 0.007 58 0.008 20 0.009 65 0.007 42 0.429 3 0.013 59 0.026 58 0.007 62 0.010 9 0.009 40 0.136 59 0.009 9 0.013 3 0.015 3 0.005 3 0.008 1 0.008 4 0.007
B3LYPultrafine 1 0.086 13 0.055 1 0.041 1 0.029 55 0.008 13 0.007 35 0.008 13 0.007 1 0.005 1 0.003 1 0.009 1 0.009 13 0.008 13 0.006 44 0.009 1 0.009 10 0.005 55 0.027 1 0.009       1 0.008  
B3PW91 25 0.095 58 0.056 58 0.056 58 0.036 58 0.009 57 0.009 52 0.008 58 0.011 20 0.010 55 0.012 1 0.012 1 0.012 13 0.009 58 0.010 58 0.011 1 0.012 48 0.395 23 0.016 1 0.012       1 0.011  
mPW1PW91 25 0.098 56 0.056 26 0.062 58 0.031 56 0.013 55 0.014 56 0.013 56 0.016 58 0.016 55 0.016 1 0.015 1 0.015 13 0.012 55 0.015 42 0.017 1 0.015 48 0.389 11 0.012 1 0.015       1 0.014  
M06-2X 13 0.078 13 0.048 54 0.040 13 0.028 56 0.031 13 0.011 13 0.011 13 0.014 13 0.014 29 0.019 1 0.018 1 0.018 13 0.014 13 0.013 29 0.019 1 0.018 10 0.008 26 0.018 1 0.018       1 0.017  
PBEPBE 25 0.111 60 0.076 23 0.072 23 0.053 62 0.020 58 0.020 60 0.019 58 0.019 58 0.019 57 0.015 45 0.429 3 0.003 13 0.019 55 0.020 60 0.017 2 0.010 11 0.012 37 0.013 2 0.016       1 0.004 4 0.016
PBEPBEultrafine 1 0.102 13 0.070 1 0.060 1 0.044 84 0.020 13 0.019 13 0.019 13 0.018 1 0.007 1 0.010 1 0.003 1 0.003 13 0.019 13 0.018 13 0.016 1 0.003 10 0.012 10 0.007 1 0.003       1 0.004  
PBE1PBE 13 0.085 13 0.044 13 0.044 13 0.028 55 0.014 13 0.009 13 0.009 13 0.013 13 0.013 13 0.013 1 0.014 1 0.014 13 0.012 13 0.011 13 0.014 1 0.014 10 0.007 10 0.011 1 0.015       1 0.014  
HSEh1PBE 13 0.086 57 0.058 13 0.044 13 0.028 57 0.027 13 0.009 54 0.028 13 0.013 13 0.013 13 0.013 1 0.015 1 0.015 13 0.012 13 0.011 57 0.027 1 0.015 10 0.007 10 0.011 1 0.015       1 0.014  
TPSSh 3 0.115 12 0.064 12 0.064 12 0.046 58 0.027 12 0.010 58 0.026 12 0.008 3 0.001 50 0.024     12 0.010 12 0.009 58 0.026 1 0.004 9 0.007 9 0.003 1 0.005       1 0.004  
wB97X-D 6 0.095 6 0.045 62 0.047 6 0.028 62 0.028 6 0.007 62 0.028 6 0.010 62 0.029 6 0.010     62 0.030 62 0.028 62 0.030 3 0.012 6 0.007 62 0.030 3 0.012       1 0.013  
B97D3 2 0.130 61 0.055 2 0.060 2 0.040 61 0.027 2 0.012 2 0.008 2 0.001 61 0.026 2 0.005     2 0.001 2 0.006 2 0.001   2 0.005 60 0.026         1 0.000  
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-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVTZ Sadlej_pVTZ
Moller Plesset perturbation MP2 25 0.114 60 0.085 58 0.084 58 0.077 132 0.024 58 0.027 132 0.023 106 0.026 58 0.024 54 0.012 1 0.018 1 0.018 60 0.034 60 0.025 76 0.011 8 0.012 42 0.027 42 0.012 7 0.012 3 0.008 7 0.014 7 0.011 1 0.017 8 0.016
MP2=FULL 25 0.103 44 0.083 29 0.086 29 0.072 87 0.025 50 0.028 52 0.029 58 0.025 20 0.011 37 0.013 1 0.018 1 0.018 13 0.010 47 0.026 55 0.023 8 0.011 29 0.031 37 0.012 5 0.013 3 0.011 7 0.013 7 0.011 1 0.019 4 0.014
ROMP2 4 0.105 4 0.082 4 0.082 4 0.062 4 0.026 4 0.026 4 0.026 4 0.012 4 0.012 4 0.012 1 0.003 1 0.003 4 0.013 4 0.018 4 0.010 1 0.002 4 0.021 2 0.006 1 0.002          
MP3 1 0.014 1 0.015 1 0.015 1 0.019 53 0.014 1 0.013 59 0.032 1 0.023 1 0.023 1 0.019 1 0.024 1 0.024 13 0.015 13 0.012 13 0.018 1 0.025 1 0.015 1 0.023 1 0.025       1 0.023  
MP3=FULL   6 0.052 6 0.052 6 0.039 58 0.032 6 0.007 58 0.032 6 0.015 6 0.015 6 0.014     12 0.014 12 0.012 12 0.021   6 0.007 6 0.019         1 0.026  
MP4 4 0.148 25 0.142 4 0.089 4 0.095 41 0.037 1 0.006 1 0.006 5 0.013 20 0.020 4 0.020 1 0.012 1 0.012 13 0.019 13 0.018 27 0.021 1 0.013 10 0.021 9 0.014 1 0.013       1 0.012  
MP4=FULL 1 0.007 13 0.093 1 0.010 1 0.014 13 0.022 1 0.006 1 0.006 1 0.014 13 0.015 1 0.010 1 0.013 1 0.013 1 0.015 13 0.017 13 0.010 1 0.014 10 0.021 10 0.010 1 0.014       1 0.013  
B2PLYP 13 0.100 13 0.067 13 0.067 13 0.050 72 0.027 13 0.012 12 0.012 13 0.006 13 0.006 29 0.011 1 0.002 1 0.002 13 0.007 13 0.008 72 0.022 1 0.002 10 0.010 26 0.010 1 0.002       1 0.001  
B2PLYP=FULL 13 0.100 12 0.056 13 0.067 13 0.050 12 0.008 13 0.012 12 0.009 13 0.006 13 0.006 13 0.005 1 0.003 1 0.003 13 0.007 13 0.008 13 0.005 1 0.003 10 0.010 10 0.003 1 0.003       1 0.002  
B2PLYP=FULLultrafine 6 0.108 6 0.072 6 0.072 6 0.053 42 0.013 6 0.014 6 0.013 6 0.005 6 0.005 6 0.006     6 0.005 6 0.008 6 0.003   6 0.010 6 0.003         1 0.002  
Configuration interaction CID 1 0.011 27 0.065 19 0.050 19 0.037 51 0.122 2 0.018 2 0.019 20 0.023 1 0.024 4 0.024 1 0.025 1 0.025 1 0.024 2 0.024 2 0.030 1 0.027 1 0.016 1 0.024 1 0.027       1 0.024  
CISD   26 0.073 19 0.059 19 0.041 52 0.121 1 0.020 2 0.016 19 0.022 1 0.018 4 0.023 1 0.021 1 0.021 1 0.019 2 0.020 2 0.027 1 0.023 1 0.010 1 0.020         1 0.020  
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-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVTZ Sadlej_pVTZ
Quadratic configuration interaction QCISD 5 0.104 56 0.082 22 0.084 28 0.065 64 0.015 29 0.019 36 0.019 45 0.012 43 0.010 37 0.013 1 0.003 1 0.003 13 0.008 35 0.014 52 0.014 1 0.006 11 0.014 27 0.013 1 0.006       1 0.001  
QCISD(T) 1 0.099 1 0.070 1 0.070 1 0.050 27 0.024 1 0.022 1 0.022 11 0.008 4 0.008 1 0.009 1 0.003 1 0.003 13 0.012 16 0.015 16 0.009 1 0.002 11 0.018 11 0.008 1 0.002       1 0.006  
QCISD(T)=FULL         12 0.019   12 0.020             12 0.012 9 0.002 4 0.001 9 0.018 9 0.003 4 0.002       1 0.000  
QCISD(TQ) 1 0.115 1 0.083 1 0.083 1 0.059 6 0.021 1 0.027 7 0.023 1 0.010 1 0.010 1 0.011 1 0.004 1 0.004 1 0.011 7 0.012 7 0.005 4 0.001 7 0.018 5 0.006 2 0.002          
QCISD(TQ)=FULL         6 0.020   6 0.022             6 0.010 5 0.001 3 0.003 6 0.016 4 0.001 1 0.001          
Coupled Cluster CCD 5 0.087 30 0.074 22 0.061 28 0.060 80 0.021 28 0.031 28 0.031 29 0.031 21 0.013 22 0.013 1 0.021 1 0.021 13 0.012 31 0.030 23 0.017 1 0.023 12 0.008 12 0.012 1 0.023   2 0.005 2 0.004    
CCSD 1 0.101 1 0.063 1 0.063 1 0.046 59 0.020 1 0.013 1 0.012 3 0.003 1 0.003 27 0.015 1 0.008 1 0.008 13 0.007 14 0.007 30 0.015 5 0.009 10 0.011 26 0.014 5 0.009     1 0.008    
CCSD=FULL 1 0.101 1 0.063 1 0.063 1 0.046 29 0.013 1 0.012 1 0.012 1 0.004 1 0.004 27 0.017 1 0.011 1 0.011 13 0.007 13 0.007 29 0.018 5 0.012 10 0.010 25 0.017 5 0.012          
CCSD(T) 1 0.102 4 0.072 1 0.065 1 0.046 47 0.019 17 0.022 10 0.019 13 0.006 9 0.007 3 0.006 2 0.003 3 0.005 13 0.009 18 0.013 30 0.006 7 0.006 16 0.016 17 0.006 6 0.004   8 0.009 8 0.004 1 0.001  
CCSD(T)=FULL 1 0.102 1 0.065 1 0.065 1 0.046 20 0.019 1 0.014 1 0.014 1 0.000 1 0.000 1 0.001 1 0.004 1 0.004 13 0.009 17 0.009 15 0.005 6 0.005 11 0.016 11 0.004 5 0.004   6 0.009 8 0.004 1 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-pV(T+d)Z 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 58 0.050 57 0.034 58 0.046 57 0.035 58 0.039 58 0.039
ROHF   1 0.008   1 0.018 1 0.048 1 0.048
density functional LSDA 1 0.068 1 0.033 1 0.063 1 0.024 1 0.048 1 0.048
SVWN 1 0.068 1 0.033 1 0.063 1 0.024 1 0.048 1 0.048
BLYP 1 0.079 1 0.042 1 0.074 1 0.033 1 0.067 1 0.067
B1B95 49 0.052 44 0.016 1 0.042 1 0.006 1 0.035 1 0.035
B3LYP 58 0.067 57 0.025 58 0.064 57 0.020 58 0.054 56 0.053
B3LYPultrafine 1 0.058 1 0.025 1 0.054 1 0.016 1 0.045 1 0.045
B3PW91 1 0.053 1 0.020 1 0.048 1 0.011 1 0.040 1 0.040
mPW1PW91 1 0.048 1 0.016 1 0.044 1 0.008 1 0.036 1 0.036
M06-2X 1 0.037 1 0.009 1 0.032 1 0.002 1 0.031 1 0.031
PBEPBE 1 0.070 1 0.035 1 0.066 1 0.026 1 0.060 1 0.060
PBEPBEultrafine 1 0.070 1 0.035 1 0.066 1 0.026 1 0.060 1 0.060
PBE1PBE 1 0.048 1 0.016 1 0.044 1 0.008 1 0.036 1 0.036
HSEh1PBE 1 0.049 1 0.017 1 0.045 1 0.008 1 0.037 1 0.037
wB97X-D 6 0.054 6 0.018 6 0.050 6 0.012 6 0.039 6 0.039
Moller Plesset perturbation MP2 58 0.095 57 0.040 58 0.091 56 0.040 58 0.090 58 0.090
MP2=FULL 1 0.015 1 0.004 1 0.017 1 0.007 1 0.020 1 0.020
ROMP2 1 0.087 1 0.042 1 0.080 1 0.034 1 0.074 1 0.074
MP3 1 0.010 1 0.004 1 0.012 1 0.008 1 0.016 1 0.016
MP4 1 0.003 1 0.001 1 0.007 1 0.003 1 0.011 1 0.011
MP4=FULL 1 0.003 1 0.001 1 0.007 1 0.003 1 0.011 1 0.011
B2PLYP 1 0.068 1 0.033 1 0.064 1 0.025 1 0.059 1 0.059
B2PLYP=FULL 1 0.068 1 0.033 1 0.064 1 0.025 1 0.059 1 0.059
Configuration interaction CID 1 0.008 1 0.004 1 0.011 1 0.009 1 0.015 1 0.015
CISD 1 0.044 1 0.003 1 0.032 1 0.002 1 0.024 1 0.024
Quadratic configuration interaction QCISD 1 0.087 1 0.038 1 0.080 1 0.030 1 0.075 1 0.075
QCISD(T) 1 0.083 1 0.042 1 0.076 1 0.034 1 0.068 1 0.068
QCISD(TQ) 1 0.078 1 0.049 1 0.088 1 0.040 1 0.080 1 0.080
Coupled Cluster CCD 1 0.008 1 0.003 1 0.011 1 0.007 1 0.015 1 0.015
CCSD 1 0.080 1 0.032 1 0.073 1 0.023 1 0.066 1 0.066
CCSD=FULL 1 0.080 1 0.032 1 0.073 1 0.023 1 0.066 1 0.065
CCSD(T) 1 0.082 1 0.036 1 0.074 1 0.026 1 0.066 1 0.066
CCSD(T)=FULL 1 0.082 1 0.036 1 0.074 1 0.026 1 0.066 1 0.066
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.