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Comparison of experiment and theory for rHC

Species with coordinate rHC
Species Name
NH3NH3 Ammonia Dimer
C4H4N2O2 Uracil
CH2NOH formaldoxime
HOCH2COOH Hydroxyacetic acid
C6H5CN phenyl cyanide
C4H2O3 Maleic Anhydride
HCONHCH3 N-methylformamide
C12H8 biphenylene
C3H6S3 1,3,5-Trithiane
CH2NN diazomethane
HCNO fulminic acid
HCCCl Chloroacetylene
CH3OCl methyl hypochlorite
CH3SeCH3 dimethylselenide
CHFClBr fluorochlorobromomethane
GeH3CH3 methyl germane
HFCO formyl fluoride
CH2NCH3 N-methylmethanimine
CH2 Methylene
CH2Cl chloromethyl radical
HCS Thioformyl radical
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 63 0.025
PM3 71 0.022
PM6 65 0.037
composite G2 74 0.021
G3 75 0.021
G3B3 80 0.027
G3MP2 5 0.034
G4 62 0.016
CBS-Q 74 0.018

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 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 cc-pCVDZ cc-pCVTZ
hartree fock HF 79 0.018 79 0.023 79 0.023 79 0.023 105 0.028 79 0.022 79 0.022 79 0.022 79 0.022 79 0.022 13 0.031 73 0.030 79 0.017 79 0.023 34 0.027 76 0.018 66 0.024 33 0.027 2 0.011 2 0.021 18 0.018 18 0.026
ROHF 1 0.021 20 0.035 20 0.034 16 0.034 20 0.034 20 0.034 20 0.034 20 0.034 16 0.033 1 0.005   8 0.044 20 0.026 20 0.035 13 0.038 13 0.030 13 0.038 13 0.038   2 0.022    
density functional LSDA 79 0.025 79 0.019 79 0.019 79 0.019 79 0.018 79 0.017 79 0.017 79 0.016 79 0.016 76 0.017   46 0.016 79 0.021 79 0.016 1 0.016 76 0.019 44 0.018 1 0.016   2 0.004    
SVWN   64 0.019     56 0.016 46 0.017 60 0.016 46 0.016 46 0.016 46 0.017   40 0.036 46 0.018 46 0.016   46 0.017 38 0.017          
BLYP 79 0.030 79 0.018 79 0.018 79 0.018 115 0.027 79 0.017 79 0.016 79 0.016 79 0.016 79 0.017   46 0.017 76 0.019 79 0.016   27 0.014 31 0.018     2 0.008    
B1B95 79 0.022 79 0.018 79 0.018 79 0.017 79 0.017 79 0.017 79 0.017 79 0.017 79 0.018 73 0.018 2 0.000 46 0.021 79 0.016 79 0.019 9 0.002 69 0.016 68 0.018 8 0.002   2 0.016    
B3LYP 77 0.024 77 0.018 79 0.017 79 0.017 73 0.017 79 0.016 79 0.016 79 0.017 75 0.016 81 0.027 8 0.029 73 0.028 79 0.016 79 0.018 33 0.021 76 0.015 71 0.019 33 0.021 2 0.001 2 0.014 16 0.018 16 0.021
B3LYPultrafine   34 0.020     74 0.017 34 0.020 36 0.020 34 0.021       38 0.021 46 0.016 48 0.020   46 0.016 54 0.018          
B3PW91 79 0.023 79 0.017 79 0.017 79 0.017 74 0.017 79 0.017 79 0.016 79 0.016 79 0.017 79 0.017   46 0.019 79 0.016 79 0.017   27 0.018 29 0.022     2 0.013    
mPW1PW91 79 0.022 79 0.017 79 0.017 79 0.017 74 0.018 79 0.017 79 0.017 79 0.017 79 0.017 79 0.017   46 0.020 79 0.016 79 0.018   59 0.016 47 0.020     2 0.014    
M06-2X 52 0.019 52 0.019 87 0.018 52 0.018 65 0.018 52 0.018 52 0.018 52 0.019 52 0.019 58 0.019   46 0.020 52 0.016 58 0.020   41 0.018 47 0.021     2 0.015    
PBEPBE 79 0.029 79 0.019 75 0.019 75 0.019 74 0.018 79 0.017 79 0.017 79 0.017 79 0.016 79 0.017 8 0.021 46 0.017 79 0.020 79 0.016 9 0.015 51 0.019 57 0.018 9 0.015 2 0.007 2 0.005    
PBEPBEultrafine   34 0.016     57 0.017 34 0.018 34 0.018 34 0.018       38 0.018 46 0.018 46 0.017   38 0.018 38 0.018          
PBE1PBE 46 0.021 46 0.019 46 0.019 46 0.019 64 0.016 46 0.018 46 0.018 46 0.019 46 0.019 46 0.019   46 0.019 46 0.016 46 0.020   46 0.016 38 0.021          
HSEh1PBE 52 0.020 66 0.018 52 0.018 52 0.018 66 0.018 52 0.018 61 0.016 52 0.018 52 0.018 52 0.018   46 0.019 52 0.016 66 0.019   49 0.016 41 0.020     2 0.013    
TPSSh 7 0.015 38 0.020 38 0.020 38 0.020 59 0.031 38 0.020 59 0.030 38 0.020 7 0.003 42 0.035   38 0.020 38 0.017 59 0.030   38 0.017 30 0.022          
wB97X-D 23 0.009 23 0.013 66 0.028 23 0.013 66 0.029 23 0.013 66 0.029 23 0.013 66 0.029 23 0.013   66 0.029 66 0.028 66 0.029 2 0.004 23 0.010 66 0.029 2 0.004        
B97D3 7 0.020 58 0.031 7 0.004 7 0.002 58 0.031 7 0.002 7 0.003 7 0.001 58 0.030 7 0.003   7 0.001 7 0.010 7 0.001   7 0.007 58 0.030          
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 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 cc-pCVDZ cc-pCVTZ
Moller Plesset perturbation MP2 79 0.022 79 0.016 79 0.016 79 0.016 120 0.026 79 0.019 93 0.020 110 0.025 79 0.017 85 0.018   78 0.029 79 0.016 79 0.020 22 0.026 76 0.016 72 0.019 20 0.026 2 0.000 2 0.017 18 0.016 18 0.022
MP2=FULL 75 0.022 79 0.017 75 0.016 75 0.016 85 0.017 79 0.020 79 0.019 79 0.018 79 0.017 81 0.018   46 0.022 79 0.016 76 0.021 22 0.028 66 0.015 73 0.022 20 0.028 2 0.001 2 0.022 18 0.016 18 0.023
ROMP2 13 0.022 13 0.028 13 0.028 13 0.025 13 0.029 13 0.032 13 0.031 13 0.029 13 0.029 13 0.031   8 0.039 13 0.020 13 0.032 1 0.002 13 0.020 1 0.003 1 0.002        
MP3         79 0.017   59 0.032         38 0.022 38 0.017 38 0.023                
MP3=FULL   15 0.012 15 0.011 15 0.010 59 0.031 15 0.018 59 0.032 15 0.014 15 0.014 15 0.017   38 0.023 38 0.017 35 0.026   15 0.010 15 0.019          
MP4 2 0.024 65 0.017     62 0.017     8 0.024 57 0.016 2 0.002   38 0.021 35 0.019 38 0.022   30 0.020 27 0.023     2 0.014    
MP4=FULL   35 0.019     35 0.020       35 0.020       35 0.019 27 0.025   27 0.021 20 0.029          
B2PLYP 34 0.020 34 0.021 34 0.021 34 0.020 54 0.018 34 0.022 34 0.022 34 0.022 34 0.022 40 0.021   34 0.023 34 0.018 55 0.033   34 0.018 40 0.023          
B2PLYP=FULL 34 0.020 34 0.021 34 0.021 34 0.020 34 0.022 34 0.023 34 0.022 34 0.022 34 0.022 34 0.023   34 0.023 34 0.018 34 0.025   34 0.018 34 0.025          
B2PLYP=FULLultrafine 31 0.014 31 0.021 31 0.021 31 0.020 41 0.020 31 0.022 31 0.022 31 0.022 31 0.022 31 0.022   31 0.023 31 0.015 31 0.025   23 0.018 31 0.025          
Configuration interaction CID   75 0.017 73 0.017 73 0.016 79 0.018     72 0.019   2 0.005       8 0.031                
CISD   79 0.017 73 0.017 73 0.016 79 0.018     68 0.018   2 0.005       8 0.031                
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 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 cc-pCVDZ cc-pCVTZ
Quadratic configuration interaction QCISD 9 0.037 79 0.016 77 0.016 75 0.016 85 0.016 79 0.018 74 0.018 79 0.016 67 0.016 73 0.017   46 0.020 79 0.016 77 0.019   39 0.018 40 0.020   2 0.002 2 0.015    
QCISD(T)         70 0.016 8 0.029 8 0.028 24 0.020 3 0.004     30 0.022 59 0.017 46 0.020   35 0.020 32 0.020          
QCISD(T)=FULL         31 0.019   31 0.022           31 0.018 23 0.027 8 0.038 23 0.020 22 0.026 8 0.037        
QCISD(TQ)         10 0.032   10 0.034           10 0.028 10 0.034 8 0.035 10 0.027 9 0.033 8 0.035        
QCISD(TQ)=FULL         10 0.032   10 0.034           10 0.028 9 0.037 8 0.037 10 0.027 8 0.038 8 0.037        
Coupled Cluster CCD 9 0.033 79 0.016 73 0.016 75 0.016 90 0.016 79 0.018 74 0.019 79 0.016 72 0.016 59 0.018   46 0.020 79 0.016 70 0.019   44 0.018 42 0.020   2 0.002 2 0.016 16 0.017 16 0.022
CCSD         75 0.016 8 0.029 8 0.029 8 0.024 3 0.002 38 0.021   46 0.020 62 0.015 60 0.020 12 0.030 30 0.019 33 0.021 12 0.029        
CCSD=FULL         52 0.018         38 0.022   38 0.021 46 0.016 36 0.024 12 0.032 30 0.019 36 0.023 12 0.032        
CCSD(T)         67 0.017 24 0.025 15 0.021 24 0.020 10 0.002 7 0.001   30 0.022 68 0.018 54 0.019 23 0.024 57 0.018 46 0.019 20 0.026 2 0.003   18 0.017 18 0.019
CCSD(T)=FULL         60 0.022             38 0.021 53 0.018 41 0.021 20 0.024 47 0.018 32 0.022 12 0.024 2 0.003 2 0.018 18 0.017 18 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) TZVP 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 cc-pCVDZ cc-pCVTZ

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 79 0.018 69 0.019 79 0.020 69 0.021 79 0.022 79 0.022
density functional B1B95 13 0.020 8 0.021 1 0.000 1 0.005 1 0.003 1 0.002
B3LYP 79 0.017 69 0.017 79 0.017 69 0.016 79 0.016 79 0.016
wB97X-D 23 0.009 16 0.009 23 0.011 16 0.013 23 0.012 23 0.012
Moller Plesset perturbation MP2 79 0.018 69 0.017 79 0.017 64 0.018 79 0.016 79 0.016
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.