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Comparison of experiment and theory for rNO

Species with coordinate rNO
Species Name
CH2NOH formaldoxime
CH3NO2 Methane, nitro-
C6H5NO2 Nitrobenzene
CH3CHNOH Acetaldoxime
C3H3NO Isoxazole
HCNO fulminic acid
CH3CH(CH3)ONO Isopropyl 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 22 0.047
PM3 64 0.296
PM6 59 0.033
composite G2 53 0.319
G3 62 0.296
G3B3 62 0.010
G3MP2 7 0.021
G4 60 0.026
CBS-Q 50 0.329

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-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ Sadlej_pVTZ
hartree fock HF 62 0.068 64 0.046 60 0.047 60 0.032 143 0.040 62 0.040 62 0.038 62 0.045 64 0.045 61 0.042 52 0.047 3 0.027 61 0.048 66 0.047 64 0.043 62 0.045 21 0.043 59 0.041 63 0.308 13 0.042 3 0.038 3 0.026 3 0.029 2 0.023 2 0.030 4 0.028
ROHF 2 0.031 10 0.030 10 0.031 7 0.012 13 0.044 10 0.028 10 0.029 10 0.038 7 0.040 2 0.037 4 0.037 1 0.039 5 0.036 2 0.033 10 0.035 10 0.039 6 0.041 7 0.034 7 0.040 6 0.042       2 0.100 1 0.040  
density functional LSDA 54 0.098 58 0.053 56 0.053 54 0.036 56 0.012 58 0.012 58 0.012 56 0.013 58 0.013 58 0.014 3 0.009 1 0.009 13 0.010 3 0.008 58 0.013 58 0.013 1 0.009 55 0.012 14 0.016 1 0.009       1 0.001 1 0.008  
BLYP 62 0.124 60 0.088 56 0.087 60 0.076 113 0.032 60 0.033 61 0.033 56 0.034 59 0.033 61 0.027 4 0.013 1 0.007 16 0.030 4 0.017 61 0.032 64 0.031 1 0.008 52 0.414 12 0.017 1 0.007       2 0.013 2 0.014  
B1B95 59 0.086 59 0.053 63 0.052 63 0.032 65 0.013 63 0.011 63 0.011 63 0.014 61 0.014 62 0.015 4 0.012 1 0.016 16 0.013 4 0.012 63 0.013 65 0.017 3 0.013 59 0.014 45 0.019 3 0.023       2 0.010 1 0.026  
B3LYP 62 0.382 64 0.061 62 0.062 62 0.044 64 0.008 60 0.009 64 0.007 62 0.008 24 0.009 69 0.007 45 0.414 3 0.013 61 0.026 66 0.027 62 0.008 64 0.010 12 0.009 42 0.133 63 0.009 13 0.012 3 0.015 3 0.005 3 0.008 2 0.002 2 0.011 4 0.007
B3LYPultrafine 2 0.086 16 0.057 2 0.041 2 0.029 59 0.009 16 0.009 38 0.008 16 0.008 2 0.005 5 0.006 5 0.007 2 0.009 16 0.008 4 0.008 16 0.008 47 0.009 2 0.009 13 0.005 57 0.026 2 0.009       2 0.002 2 0.011  
B3PW91 29 0.094 62 0.056 62 0.056 62 0.036 62 0.009 60 0.010 56 0.008 62 0.011 24 0.011 59 0.012 4 0.009 1 0.012 16 0.009 4 0.008 62 0.010 62 0.012 1 0.012 52 0.379 26 0.016 1 0.012       2 0.007 2 0.017  
mPW1PW91 29 0.095 58 0.056 30 0.061 62 0.031 58 0.014 59 0.014 60 0.013 60 0.016 62 0.016 59 0.016 4 0.012 1 0.015 16 0.012 4 0.011 58 0.015 45 0.017 1 0.015 52 0.374 14 0.014 1 0.015       2 0.008 2 0.016  
M06-2X 16 0.077 16 0.049 67 0.065 16 0.028 58 0.031 16 0.012 16 0.012 16 0.015 16 0.015 32 0.019 4 0.013 1 0.018 16 0.014 4 0.013 16 0.014 32 0.019 1 0.018 13 0.010 29 0.018 1 0.018       2 0.008 2 0.013  
PBEPBE 29 0.110 64 0.076 26 0.073 26 0.054 66 0.020 62 0.020 64 0.019 62 0.019 62 0.019 61 0.015 48 0.416 4 0.003 16 0.018 66 0.025 59 0.020 64 0.017 4 0.008 14 0.012 38 0.013 4 0.011       2 0.015 2 0.021 4 0.016
PBEPBEultrafine 2 0.102 16 0.072 2 0.060 2 0.044 88 0.020 16 0.020 16 0.018 16 0.017 2 0.007 5 0.014 5 0.005 2 0.003 16 0.018 4 0.010 16 0.019 16 0.015 2 0.003 13 0.012 13 0.007 2 0.003       2 0.015 2 0.021  
PBE1PBE 16 0.084 16 0.047 16 0.047 16 0.029 57 0.014 16 0.011 16 0.010 16 0.014 16 0.014 16 0.014 4 0.011 1 0.014 16 0.013 4 0.010 16 0.013 16 0.015 1 0.014 13 0.010 13 0.013 1 0.015       2 0.009 2 0.017  
HSEh1PBE 16 0.085 58 0.058 16 0.047 16 0.029 60 0.027 16 0.010 55 0.028 16 0.014 16 0.014 16 0.014 4 0.012 1 0.015 16 0.013 4 0.011 16 0.013 58 0.027 1 0.015 13 0.009 13 0.013 1 0.015       2 0.009 2 0.018  
TPSSh 6 0.109 15 0.066 15 0.066 15 0.048 60 0.026 15 0.012 60 0.026 15 0.009 6 0.008 50 0.024 4 0.005   15 0.010 4 0.007 15 0.010 60 0.026 4 0.007 12 0.007 12 0.003 4 0.004       2 0.005 2 0.015  
wB97X-D 10 0.090 10 0.047 63 0.047 10 0.030 63 0.028 10 0.010 63 0.028 10 0.012 63 0.029 10 0.012 4 0.010   63 0.030 4 0.010 63 0.028 63 0.030 7 0.014 10 0.009 63 0.030 7 0.015       2 0.004 2 0.012  
B97D3 6 0.117 61 0.055 6 0.065 6 0.047 61 0.026 6 0.017 61 0.025 6 0.011 61 0.024 6 0.011 66 0.023   6 0.010 4 0.010 6 0.014 61 0.024 4 0.010 6 0.011 60 0.018 4 0.005       2 0.013 2 0.021  
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-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ Sadlej_pVTZ
Moller Plesset perturbation MP2 29 0.114 64 0.084 62 0.084 62 0.076 135 0.024 62 0.027 136 0.023 109 0.026 62 0.023 57 0.012 4 0.012 1 0.018 62 0.034 66 0.032 64 0.025 80 0.011 12 0.012 44 0.027 45 0.012 10 0.012 3 0.008 7 0.014 7 0.011 2 0.015 2 0.013 8 0.016
MP2=FULL 29 0.105 48 0.082 32 0.084 32 0.071 91 0.025 54 0.028 56 0.029 62 0.025 24 0.012 40 0.013 5 0.013 2 0.018 16 0.011 4 0.012 51 0.025 59 0.023 12 0.012 32 0.030 40 0.012 8 0.012 3 0.011 7 0.013 7 0.011 2 0.015 2 0.013 4 0.014
ROMP2 5 0.103 5 0.080 5 0.080 5 0.061 5 0.026 5 0.026 5 0.025 5 0.011 5 0.011 5 0.012 1 0.003 1 0.003 4 0.013 1 0.004 5 0.017 5 0.009 1 0.002 5 0.020 2 0.006 1 0.002       1 0.017 1 0.006  
MP3 2 0.014 2 0.015 2 0.015 2 0.019 57 0.014 2 0.013 60 0.032 2 0.023 2 0.023 2 0.019 5 0.018 2 0.024 16 0.014 4 0.015 16 0.012 16 0.017 2 0.025 2 0.015 2 0.023 2 0.025       2 0.011 2 0.017  
MP3=FULL   10 0.056 10 0.056 10 0.043 60 0.032 10 0.007 60 0.032 10 0.015 10 0.015 10 0.014 4 0.017   15 0.014 4 0.016 15 0.012 15 0.020   10 0.006 10 0.018         2 0.011 2 0.021  
MP4 5 0.133 27 0.163 5 0.080 5 0.086 44 0.036 2 0.006 2 0.006 5 0.013 22 0.020 5 0.019 4 0.014 2 0.012 15 0.019 3 0.015 15 0.019 29 0.020 2 0.013 12 0.023 10 0.015 2 0.013       1 0.007 1 0.012  
MP4=FULL 2 0.007 15 0.148 2 0.010 2 0.014 15 0.024 2 0.006 2 0.006 2 0.014 15 0.015 2 0.010 4 0.013 2 0.013 2 0.015 3 0.014 15 0.018 15 0.011 2 0.014 12 0.022 12 0.011 2 0.014       1 0.007 1 0.013  
B2PLYP 16 0.100 16 0.069 16 0.069 16 0.052 73 0.026 16 0.014 16 0.013 16 0.008 16 0.008 32 0.011 5 0.004 2 0.002 16 0.008 4 0.007 16 0.010 74 0.022 2 0.002 13 0.010 29 0.010 2 0.002       2 0.011 2 0.004  
B2PLYP=FULL 16 0.100 16 0.060 16 0.069 16 0.052 16 0.010 16 0.013 16 0.010 16 0.007 16 0.008 16 0.007 5 0.003 2 0.003 16 0.008 4 0.007 16 0.010 16 0.006 2 0.003 13 0.010 13 0.003 2 0.003       2 0.011 2 0.003  
B2PLYP=FULLultrafine 10 0.105 10 0.071 10 0.071 10 0.054 46 0.013 10 0.015 10 0.014 10 0.008 10 0.008 10 0.009 4 0.004   10 0.007 4 0.007 10 0.011 10 0.006   10 0.010 10 0.004         2 0.011 2 0.003  
Configuration interaction CID 2 0.011 30 0.065 22 0.051 22 0.037 56 0.117 3 0.017 3 0.018 24 0.023 2 0.024 5 0.024 5 0.020 2 0.025 2 0.024 4 0.017 6 0.016 6 0.022 2 0.027 2 0.016 2 0.024 2 0.027       2 0.011 2 0.019  
CISD   29 0.071 22 0.058 22 0.042 56 0.117 1 0.020 3 0.014 22 0.021 2 0.018 5 0.022 5 0.016 2 0.021 2 0.019 4 0.014 6 0.013 6 0.019 2 0.023 2 0.010 2 0.020 1 0.023       2 0.009 2 0.015  
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-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ Sadlej_pVTZ
Quadratic configuration interaction QCISD 6 0.104 60 0.083 25 0.085 31 0.066 67 0.015 32 0.019 40 0.019 49 0.012 47 0.010 40 0.013 5 0.004 2 0.003 16 0.008 4 0.007 39 0.014 55 0.014 2 0.006 14 0.014 30 0.012 2 0.006       1 0.014 2 0.004  
QCISD(T) 2 0.099 2 0.070 2 0.070 2 0.050 30 0.023 2 0.022 2 0.022 15 0.008 5 0.008 2 0.009 4 0.004 2 0.003 15 0.011 3 0.005 18 0.014 18 0.009 2 0.002 13 0.018 13 0.007 2 0.002       1 0.017 1 0.006  
QCISD(T)=FULL         14 0.019   14 0.020       3 0.002     3 0.003 14 0.011 11 0.003 5 0.001 11 0.017 11 0.003 5 0.002       1 0.016 1 0.000  
QCISD(TQ) 2 0.115 2 0.083 2 0.083 2 0.059 8 0.022 2 0.027 8 0.023 2 0.010 2 0.010 2 0.011 4 0.003 2 0.004 2 0.011 3 0.003 8 0.012 8 0.004 6 0.002 8 0.017 7 0.006 3 0.002            
QCISD(TQ)=FULL         7 0.020   7 0.021       3 0.001     2 0.003 7 0.010 6 0.001 4 0.003 7 0.016 5 0.002 2 0.003            
Coupled Cluster CCD 6 0.079 33 0.073 25 0.062 31 0.059 83 0.021 31 0.030 31 0.030 33 0.030 24 0.013 25 0.013 5 0.015 2 0.021 16 0.012 4 0.012 34 0.028 26 0.017 2 0.023 15 0.008 15 0.012 2 0.023   2 0.005 2 0.004 1 0.008 1 0.004  
CCSD 2 0.101 2 0.063 2 0.063 2 0.046 62 0.020 3 0.018 3 0.016 4 0.006 3 0.007 30 0.015 5 0.006 2 0.008 16 0.007 4 0.006 17 0.008 33 0.014 7 0.009 13 0.011 29 0.013 7 0.008     1 0.008 1 0.015 1 0.003  
CCSD=FULL 2 0.101 2 0.063 2 0.063 2 0.046 32 0.014 2 0.012 2 0.012 2 0.004 2 0.004 30 0.016 5 0.008 2 0.011 16 0.007 4 0.007 16 0.008 32 0.017 7 0.011 13 0.010 28 0.017 7 0.011       1 0.014 1 0.004  
CCSD(T) 2 0.102 4 0.072 2 0.065 2 0.046 50 0.019 20 0.021 12 0.019 16 0.006 12 0.007 6 0.006 5 0.003 4 0.005 15 0.009 3 0.003 21 0.012 33 0.006 8 0.005 18 0.016 19 0.006 7 0.004   8 0.009 8 0.004 1 0.010 1 0.001  
CCSD(T)=FULL 2 0.102 2 0.065 2 0.065 2 0.046 23 0.019 2 0.014 2 0.014 2 0.000 2 0.000 2 0.001 4 0.003 2 0.004 15 0.008 3 0.002 20 0.009 17 0.005 8 0.005 13 0.015 13 0.004 6 0.004   6 0.009 8 0.004 1 0.009 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 Def2TZVPP 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-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 2 0.023 2 0.030   4 0.028 60 0.050 59 0.034 62 0.046 61 0.035 62 0.039 60 0.039
ROHF 2 0.100 1 0.040       1 0.008   1 0.018 1 0.048 1 0.048
density functional LSDA 1 0.001 1 0.008     1 0.068 1 0.033 1 0.063 1 0.024 1 0.048 1 0.048
BLYP 2 0.013 2 0.014     1 0.079 1 0.042 1 0.074 1 0.033 1 0.067 1 0.067
B1B95 2 0.010 1 0.026     47 0.052 42 0.017 1 0.042 1 0.006 1 0.035 1 0.035
B3LYP 2 0.002 2 0.011   4 0.007 60 0.067 59 0.025 59 0.064 60 0.020 60 0.054 58 0.053
B3LYPultrafine 2 0.002 2 0.011     2 0.058 2 0.025 2 0.054 2 0.016 2 0.045 2 0.045
B3PW91 2 0.007 2 0.017     1 0.053 1 0.020 1 0.048 1 0.011 1 0.040 1 0.040
mPW1PW91 2 0.008 2 0.016     1 0.048 1 0.016 1 0.044 1 0.008 1 0.036 1 0.036
M06-2X 2 0.008 2 0.013     1 0.037 1 0.009 1 0.032 1 0.002 1 0.031 1 0.031
PBEPBE 2 0.015 2 0.021   4 0.016 2 0.070 2 0.035 2 0.066 2 0.026 2 0.060 2 0.060
PBEPBEultrafine 2 0.015 2 0.021     2 0.070 2 0.035 2 0.066 2 0.026 2 0.060 2 0.060
PBE1PBE 2 0.009 2 0.017     1 0.048 1 0.016 1 0.044 1 0.008 1 0.036 1 0.036
HSEh1PBE 2 0.009 2 0.018     1 0.049 1 0.017 1 0.045 1 0.008 1 0.037 1 0.037
TPSSh 2 0.005 2 0.015                
wB97X-D 2 0.004 2 0.012     10 0.055 10 0.020 10 0.052 10 0.014 10 0.041 10 0.041
B97D3 2 0.013 2 0.021                
Moller Plesset perturbation MP2 2 0.015 2 0.013   8 0.016 60 0.095 59 0.040 62 0.091 59 0.040 62 0.089 62 0.089
MP2=FULL 2 0.015 2 0.013   4 0.014 2 0.015 2 0.004 2 0.017 2 0.007 2 0.020 2 0.020
ROMP2 1 0.017 1 0.006     1 0.087 1 0.042 1 0.080 1 0.034 1 0.074 1 0.074
MP3 2 0.011 2 0.017     2 0.010 2 0.004 2 0.012 2 0.008 2 0.016 2 0.016
MP3=FULL 2 0.011 2 0.021                
MP4 1 0.007 1 0.012     2 0.003 2 0.001 2 0.007 2 0.003 2 0.011 2 0.011
MP4=FULL 1 0.007 1 0.013     2 0.003 2 0.001 2 0.007 2 0.003 2 0.011 2 0.011
B2PLYP 2 0.011 2 0.004     2 0.068 2 0.033 2 0.064 2 0.025 2 0.059 2 0.059
B2PLYP=FULL 2 0.011 2 0.003     2 0.068 2 0.033 2 0.064 2 0.025 2 0.059 2 0.059
B2PLYP=FULLultrafine 2 0.011 2 0.003                
Configuration interaction CID 2 0.011 2 0.019     2 0.008 2 0.004 2 0.011 2 0.009 2 0.015 2 0.015
CISD 2 0.009 2 0.015     2 0.044 2 0.003 2 0.032 2 0.002 2 0.024 2 0.024
Quadratic configuration interaction QCISD 1 0.014 2 0.004     2 0.087 2 0.038 2 0.080 2 0.030 2 0.075 2 0.075
QCISD(T) 1 0.017 1 0.006     2 0.083 2 0.042 2 0.076 2 0.034 2 0.068 2 0.068
QCISD(T)=FULL 1 0.016 1 0.000                
QCISD(TQ)         2 0.078 2 0.049 2 0.088 2 0.040 2 0.080 2 0.080
Coupled Cluster CCD 1 0.008 1 0.004     2 0.008 2 0.003 2 0.011 2 0.007 2 0.015 2 0.015
CCSD 1 0.015 1 0.003     2 0.080 2 0.032 2 0.073 2 0.023 2 0.066 2 0.066
CCSD=FULL 1 0.014 1 0.004     2 0.080 2 0.032 2 0.073 2 0.023 2 0.066 2 0.065
CCSD(T) 1 0.010 1 0.001     2 0.082 2 0.036 2 0.074 2 0.026 2 0.066 2 0.066
CCSD(T)=FULL 1 0.009 1 0.005     2 0.082 2 0.036 2 0.074 2 0.026 2 0.066 2 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.