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Comparison of experiment and theory for rNS

Species with coordinate rNS
Species Name
NS Mononitrogen monosulfide
FSN Thiazyl fluoride
S2N2 Disulfur dinitride
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 7 0.066
PM3 8 0.055
PM6 7 0.042
composite G2 8 0.033
G3 8 0.038
G3B3 8 0.012
G3MP2 1 0.060
G4 8 0.011
CBS-Q 8 0.038

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) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ
hartree fock HF 7 0.077 8 0.131 8 0.037 8 0.132 9 0.042 8 0.035 8 0.034 8 0.035 8 0.039 8 0.037 7 0.038 7 0.033 7 0.032 8 0.032 8 0.036 8 0.038 8 0.030 8 0.034 8 0.038 6 0.033 7 0.039 5 0.038 6 0.031 6 0.037 5 0.038
ROHF   2 0.077 2 0.003 1 0.074 2 0.017 2 0.017 2 0.019 2 0.021 1 0.021     1 0.016   2 0.010 2 0.027 1 0.035 1 0.010 1 0.029 1 0.036 1 0.024   1 0.037 1 0.012 1 0.035 1 0.036
density functional LSDA 8 0.119 3 0.085 8 0.033 8 0.141 8 0.016 8 0.017 8 0.016 8 0.011 8 0.013 8 0.006 5 0.006 6 0.019 1 0.007 8 0.028 8 0.006 1 0.007 8 0.028 7 0.005 1 0.007 6 0.008 5 0.006 5 0.006 6 0.025 6 0.005 5 0.005
BLYP 7 0.151 8 0.173 8 0.072 7 0.180 9 0.048 8 0.048 8 0.048 7 0.045 8 0.046 8 0.034 5 0.031 6 0.057 1 0.010 8 0.059 7 0.037   7 0.063 6 0.040   6 0.045 5 0.031 5 0.032 6 0.062 6 0.030 5 0.033
B1B95 8 0.104   8 0.020 8 0.123 8 0.005 8 0.006 8 0.005 8 0.005 8 0.005 8 0.008 5 0.014 6 0.009 1 0.015 8 0.015 8 0.006 1 0.017 8 0.016 7 0.006 1 0.017 6 0.003 7 0.012 5 0.013 6 0.012 6 0.012 5 0.012
B3LYP 8 0.119 8 0.139 8 0.037 8 0.141 8 0.021 8 0.020 8 0.020 8 0.017 7 0.019 8 0.009 7 0.006 7 0.025 7 0.005 8 0.031 8 0.011 8 0.007 8 0.032 8 0.011 8 0.007 6 0.015 7 0.006 5 0.005 6 0.031 6 0.005 5 0.005
B3LYPultrafine   6 0.155     8 0.020 6 0.022 6 0.023 6 0.019   1 0.000 5 0.005 6 0.027 1 0.008 6 0.034 6 0.012   6 0.036 7 0.014   6 0.015 5 0.005 5 0.005 6 0.031 6 0.005 5 0.005
B3PW91 7 0.116 7 0.134 8 0.030 8 0.132 8 0.013 8 0.013 8 0.013 8 0.011 7 0.013 8 0.006 5 0.006 6 0.019 1 0.010 8 0.023 8 0.006   7 0.028 6 0.007   6 0.008 5 0.005 5 0.005 6 0.023 6 0.004 5 0.004
mPW1PW91 8 0.099 8 0.124 7 0.027 8 0.127 8 0.008 8 0.008 8 0.008 8 0.007 8 0.008 8 0.006 5 0.010 6 0.013 1 0.013 8 0.018 8 0.005   7 0.022 6 0.003   6 0.003 5 0.010 5 0.010 6 0.017 6 0.009 5 0.009
M06-2X 6 0.101 6 0.123 7 0.017 6 0.124 8 0.006 6 0.001 6 0.002 6 0.004 6 0.004 6 0.010 5 0.016 6 0.005 1 0.019 6 0.011 6 0.008   6 0.014 6 0.008   6 0.006 5 0.016 5 0.015 6 0.008 6 0.014 5 0.014
PBEPBE 7 0.138 8 0.162 7 0.059 7 0.169 8 0.036 8 0.036 8 0.036 8 0.033 8 0.033 8 0.023 7 0.016 6 0.042 7 0.014 8 0.046 8 0.025 1 0.006 6 0.052 7 0.026 1 0.006 6 0.031 5 0.018 5 0.019 6 0.047 6 0.018 5 0.020
PBEPBEultrafine   6 0.176     7 0.038 6 0.038 6 0.038 6 0.035   1 0.016 5 0.018 6 0.042 1 0.007 6 0.050 6 0.027   6 0.052 6 0.027   6 0.031 5 0.018 5 0.019 6 0.047 6 0.018 5 0.020
PBE1PBE 6 0.112   6 0.026 6 0.140 7 0.008 6 0.008 6 0.008 6 0.006 6 0.006 6 0.003 5 0.010 6 0.013 1 0.012 6 0.020 6 0.002   6 0.022 6 0.003   6 0.002 5 0.010 5 0.009 6 0.017 6 0.009 5 0.009
HSEh1PBE 6 0.114 7 0.131 6 0.027 6 0.142 8 0.009 6 0.009 7 0.009 6 0.006 6 0.006 6 0.003 5 0.010 6 0.014 1 0.012 6 0.021 7 0.005   6 0.023 6 0.003   6 0.003 5 0.009 5 0.009 6 0.018 6 0.009 5 0.008
TPSSh 6 0.129 6 0.161 6 0.048 6 0.162 7 0.024 6 0.024 7 0.024 6 0.021 6 0.021 7 0.013 5 0.006 6 0.029 1 0.003 6 0.036 7 0.015 6 0.008 6 0.038 6 0.014 6 0.008 6 0.018 5 0.006 5 0.006 6 0.033 6 0.006 5 0.007
wB97X-D 6 0.110 6 0.127 7 0.020 6 0.129 7 0.008 6 0.006 7 0.006 6 0.004 7 0.007 6 0.006 5 0.013 7 0.009 1 0.017 7 0.015 7 0.005 6 0.011 6 0.019 7 0.005 6 0.011 6 0.003 5 0.013 5 0.012 6 0.013 6 0.012 5 0.011
B97D3 5 0.154 7 0.167 5 0.066 5 0.190 7 0.038 5 0.040 7 0.037 5 0.036 7 0.034 5 0.025 7 0.017 5 0.044 1 0.002 5 0.053 7 0.026 5 0.019 5 0.055 7 0.024 5 0.020 6 0.030 5 0.016 5 0.017 6 0.047 5 0.017 5 0.018
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) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ
Moller Plesset perturbation MP2 7 0.168 8 0.227 8 0.076 8 0.228 10 0.044 8 0.043 8 0.045 9 0.041 8 0.037 7 0.028 5 0.020 8 0.051 7 0.023 8 0.055 9 0.044 8 0.036 8 0.063 8 0.040 8 0.037 6 0.039 7 0.037 5 0.025 6 0.055 6 0.028 5 0.025
MP2=FULL 7 0.168 8 0.227 7 0.080 7 0.243 9 0.044 8 0.042 7 0.039 7 0.031 7 0.029 7 0.023 5 0.017 6 0.045 1 0.017 8 0.052 9 0.043 8 0.035 7 0.063 7 0.039 7 0.019 6 0.037 7 0.037 5 0.018 6 0.054 6 0.026 5 0.021
ROMP2 1 0.090   1 0.026 1 0.122 1 0.006 1 0.006 1 0.001 1 0.001 1 0.001 1 0.009   1 0.004   1 0.016 1 0.010   1 0.011     1 0.001   1 0.019 1 0.013 1 0.017 1 0.019
MP3         8 0.016   8 0.014       5 0.014 6 0.014 1 0.021 6 0.025 6 0.006         6 0.012 5 0.012 5 0.007 6 0.022 6 0.011 5 0.007
MP3=FULL   5 0.147 5 0.031 5 0.152 8 0.013 6 0.010 8 0.013 6 0.009 6 0.009 6 0.009 5 0.017 6 0.014 1 0.023 6 0.023 6 0.008   6 0.028 6 0.008   6 0.010 5 0.017 5 0.012 6 0.021 6 0.013 5 0.010
MP4   7 0.668     8 0.046     2 0.044 7 0.042   5 0.026 6 0.056 1 0.001 6 0.068 8 0.042   6 0.076 6 0.041   6 0.047 5 0.030 5 0.034 6 0.065 6 0.029 5 0.034
MP4=FULL   6 0.681     6 0.044       6 0.039   5 0.023   1 0.001 6 0.066 6 0.034   6 0.073 6 0.034   6 0.045 5 0.024 5 0.027 6 0.063 6 0.027 5 0.031
B2PLYP 6 0.134 6 0.186 6 0.054 6 0.188 7 0.026 6 0.028 6 0.029 6 0.023 6 0.023 6 0.016 5 0.010 6 0.034 1 0.004 6 0.042 8 0.021   6 0.047 6 0.020   6 0.023 5 0.011 5 0.013 6 0.039 6 0.011 5 0.013
B2PLYP=FULL 6 0.134 6 0.186 6 0.054 6 0.188 6 0.027 6 0.027 6 0.028 6 0.023 6 0.023 6 0.014 5 0.009 6 0.034 1 0.005 6 0.042 6 0.018   6 0.046 6 0.018   6 0.022 5 0.010 5 0.011 6 0.039 6 0.010 5 0.012
B2PLYP=FULLultrafine 6 0.134 6 0.186 6 0.054 6 0.188 6 0.027 6 0.027 6 0.028 6 0.023 6 0.023 6 0.014 5 0.009 6 0.034 1 0.005 6 0.042 6 0.017   6 0.046 6 0.018   6 0.022 5 0.010 5 0.011 6 0.039 6 0.010 5 0.012
Configuration interaction CID   7 0.131 6 0.014 6 0.130 8 0.011     8 0.018     5 0.028   1 0.028 1 0.003 1 0.020         6 0.011 5 0.026 5 0.023 6 0.010 6 0.024 5 0.023
CISD   6 0.130 6 0.016 6 0.135 8 0.005     7 0.012     5 0.027   1 0.025 1 0.002 1 0.017         6 0.009 5 0.025 5 0.022 6 0.011 6 0.023 5 0.022
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) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ
Quadratic configuration interaction QCISD   8 0.163 7 0.042 7 0.177 8 0.021 7 0.019 7 0.019 8 0.011 7 0.011 7 0.005 5 0.005 6 0.024 1 0.003 7 0.031 8 0.007   6 0.041 6 0.008   6 0.017 5 0.002 5 0.001 6 0.032 6 0.002 5 0.002
QCISD(T)         7 0.030     7 0.025     5 0.009 6 0.038 1 0.005 7 0.048 7 0.020   7 0.054 7 0.021   6 0.031 5 0.012 5 0.014 6 0.047 6 0.012 5 0.014
QCISD(T)=FULL         6 0.030   6 0.031       5 0.006   1 0.003 6 0.048 6 0.016 6 0.007 6 0.053 6 0.016 6 0.007 6 0.029 5 0.007 5 0.008 6 0.045 6 0.009 5 0.011
QCISD(TQ)         2 0.024   2 0.023       1 0.001   1 0.003 2 0.036 2 0.014 1 0.005 2 0.038 1 0.015 1 0.005            
QCISD(TQ)=FULL         2 0.023   2 0.022             2 0.035 1 0.011 1 0.002 2 0.037 1 0.009              
Coupled Cluster CCD   7 0.152 7 0.031 6 0.158 8 0.016 7 0.013 7 0.013 8 0.017 7 0.010 7 0.006 5 0.013 6 0.018 1 0.019 7 0.026 7 0.006   7 0.032 7 0.006   6 0.013 7 0.022 5 0.005 6 0.025 6 0.015 5 0.005
CCSD         8 0.017     2 0.011   6 0.003 5 0.007 6 0.021 1 0.007 6 0.032 6 0.005 6 0.006 6 0.038 6 0.005 2 0.006 6 0.014 5 0.004 5 0.003 6 0.029 6 0.004 5 0.003
CCSD=FULL         6 0.015         6 0.006 5 0.011 6 0.020 1 0.009 6 0.030 6 0.001 6 0.010 6 0.035 6 0.002 6 0.009 6 0.012 5 0.010 5 0.009 6 0.027 6 0.007 5 0.007
CCSD(T)         7 0.030 7 0.030 5 0.032 7 0.021 5 0.023 5 0.018 7 0.007 6 0.036 1 0.002 7 0.046 8 0.018 6 0.009 7 0.053 7 0.020 6 0.010 6 0.030 7 0.010 5 0.013 6 0.045 6 0.011 5 0.013
CCSD(T)=FULL         8 0.027           5 0.005 6 0.035 1 0.000 7 0.045 7 0.014 6 0.006 7 0.050 7 0.014 6 0.006 6 0.027 7 0.005 5 0.007 6 0.044 6 0.008 5 0.010
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) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ

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         8 0.136 8 0.034 8 0.133 8 0.033 6 0.083 8 0.114
density functional B1B95         2 0.103 1 0.023        
B3LYP         8 0.153 8 0.033 8 0.147 8 0.031 6 0.150 8 0.132
wB97X-D         6 0.140 6 0.020 6 0.136 6 0.018 6 0.126 6 0.118
Moller Plesset perturbation MP2         8 0.236 8 0.055 8 0.228 8 0.053 6 0.256 8 0.227
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.