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Comparison of experiment and theory for rHN

Species with coordinate rHN
Species Name
C4H4N2O2 Uracil
HNCNH diiminomethane
B3N3H6 borazine
BH3NH3 borane ammonia
NH Imidogen
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 10 0.043
PM3 6 0.062
PM6 9 0.032
composite G2 11 0.025
G3 11 0.025
G3B3 12 0.066
G3MP2 1 0.010
G4 9 0.021
CBS-Q 11 0.027

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
hartree fock HF 11 0.040 11 0.022 11 0.022 11 0.026 18 0.055 11 0.026 11 0.026 11 0.028 11 0.026 11 0.027 2 0.014 12 0.062 11 0.023 11 0.027 11 0.028 11 0.024 11 0.028 11 0.028
ROHF   2 0.010 2 0.010   3 0.018 2 0.012 2 0.013 2 0.016         2 0.005 2 0.016        
density functional LSDA 10 0.064 11 0.038 11 0.038 10 0.027 10 0.023 11 0.023 11 0.022 10 0.021 11 0.022 11 0.022     11 0.028 11 0.022   11 0.025 1 0.018  
SVWN   8 0.039     7 0.025   8 0.024         12 0.069            
BLYP 11 0.075 11 0.038 11 0.038 11 0.029 23 0.057 11 0.023 11 0.022 11 0.021 11 0.022 11 0.022     11 0.028 11 0.021   2 0.025    
B1B95 11 0.061 11 0.027 11 0.027 11 0.022 11 0.019 11 0.019 11 0.019 11 0.019 11 0.019 11 0.020     11 0.021 11 0.020 2 0.005 11 0.019 9 0.022 2 0.005
B3LYP 11 0.063 11 0.028 11 0.028 11 0.023 11 0.019 11 0.019 11 0.019 11 0.019 10 0.020 13 0.062 2 0.006 12 0.065 11 0.022 11 0.019 10 0.020 11 0.020 11 0.019 9 0.005
B3LYPultrafine         11 0.019                       9 0.021  
B3PW91 10 0.059 11 0.027 11 0.027 11 0.022 11 0.019 11 0.019 11 0.019 11 0.019 10 0.020 11 0.019     11 0.021 11 0.019   2 0.013    
mPW1PW91 10 0.057 11 0.025 10 0.024 11 0.021 11 0.019 11 0.019 11 0.019 11 0.019 11 0.019 11 0.020     11 0.021 11 0.020   2 0.010    
M06-2X     10 0.040   8 0.021                          
PBEPBE 10 0.069 11 0.036 9 0.031 9 0.024 11 0.022 11 0.022 11 0.021 11 0.021 11 0.021 11 0.022 2 0.016   11 0.027 11 0.021 2 0.018 1 0.023 2 0.016 2 0.018
PBEPBEultrafine         2 0.023                          
PBE1PBE         8 0.021                          
HSEh1PBE   7 0.026     7 0.023   7 0.023             7 0.024        
TPSSh         12 0.074   12 0.074     12 0.073       12 0.073        
wB97X-D     13 0.072   13 0.070   13 0.071   13 0.070     13 0.070 13 0.071 13 0.069     13 0.069  
B97D3   13 0.076     13 0.072       13 0.071               13 0.071  
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
Moller Plesset perturbation MP2 10 0.053 11 0.022 11 0.022 11 0.019 23 0.055 11 0.019 11 0.018 23 0.054 11 0.018 11 0.019   12 0.065 11 0.019 13 0.018 6 0.005 11 0.018 7 0.004 2 0.006
MP2=FULL 9 0.051 11 0.022 9 0.020 9 0.019 11 0.017 11 0.019 11 0.018 11 0.019 10 0.019 9 0.021     11 0.019 11 0.020 6 0.006 10 0.018 6 0.005 1 0.009
MP3         11 0.018   12 0.072                      
MP3=FULL         12 0.074   12 0.072                      
MP4   9 0.026     11 0.018     2 0.006 7 0.007         2 0.002        
B2PLYP         8 0.021   1 0.006             12 0.072        
B2PLYP=FULL   1 0.027     1 0.007   1 0.005                      
Configuration interaction CID   9 0.023 9 0.023 9 0.022 11 0.021     11 0.022           2 0.001        
CISD   11 0.027 9 0.024 9 0.022 11 0.021     9 0.024           2 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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   11 0.028 11 0.024 9 0.021 11 0.019 11 0.019 11 0.019 11 0.018 3 0.006 2 0.002     11 0.021 4 0.002        
QCISD(T)         6 0.013 2 0.010 2 0.009 2 0.009         4 0.019 4 0.004   2 0.013 2 0.002  
Coupled Cluster CCD   11 0.026 9 0.023 9 0.020 11 0.019 11 0.019 11 0.019 11 0.019 2 0.002 2 0.001     11 0.021 4 0.001   2 0.010 2 0.001  
CCSD         4 0.012 2 0.008 2 0.007 2 0.007         2 0.020 2 0.003        
CCSD(T)   1 0.042     6 0.013 2 0.010 2 0.009 2 0.009 1 0.010   2 0.005   6 0.019 6 0.004 2 0.001 4 0.014 4 0.004 2 0.001
CCSD(T)=FULL         2 0.060                   2 0.002     2 0.002
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

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 11 0.022 11 0.022 11 0.024 11 0.024 11 0.025 11 0.025
density functional B1B95 2 0.030 1 0.016        
B3LYP 11 0.026 11 0.021 11 0.026 11 0.020 11 0.026 11 0.026
Moller Plesset perturbation MP2 11 0.022 11 0.018 11 0.021 11 0.018 11 0.021 11 0.022
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.