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Comparison of experiment and theory for aNNO

Species with coordinate aNNO
Species Name
C2H6N2O2 Dimethylnitroamine
N2O- Nitrous oxide anion
N2O Nitrous oxide
N2O+ Nitrous oxide cation
N2O4 Dinitrogen tetroxide
N2O3 Dinitrogen trioxide
ONNO NO dimer
The small subscript is the number of angles with completed calculations.
Click on an entry for a histogram of the difference distribution.
rms differences (calculated - experiment) in degrees
Methods with predefined basis sets

rms differences (calculated - experiment) in degrees
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 aug-cc-pVDZ aug-cc-pVTZ cc-pCVDZ cc-pCVTZ
hartree fock HF 1.910 3.512 1.910 3.010 4.312 2.810   2.710 4.412 4.412 4.512 9.22 2.610 4.312 5.48 4.412 24.112    
density functional LSDA 4.612 3.912 3.912 3.612 3.612 3.612 3.612 3.712 3.712 3.712       3.712 3.712 3.612      
SVWN   3.912     1.510 0.01 3.612           0.610   0.01        
BLYP 4.010 2.310 3.54 1.410 8.212 1.810 1.210 2.04 1.610 1.710       1.810 1.410 1.37      
B1B95 2.610 1.712 1.712 1.212 1.112 1.112 1.412 1.012 1.110 1.110       1.112 1.112 1.412 1.46    
B3LYP 25.210 0.89 1.510 1.210 1.19 1.110 1.412 1.110 0.84 3.612 1.37 1.72 1.010 1.210 3.712 0.64 1.511    
B3LYPultrafine         1.110   0.58               0.64   5.212    
B3PW91 2.64 1.410 1.410 1.210 1.110 1.110 0.84 1.110 0.74 1.110       1.110 1.110 1.37      
mPW1PW91 2.14 1.310 1.84 1.310 1.110 1.110 1.310 1.110 1.110 1.110       1.110 0.94 1.37      
M06-2X 0.01   3.810   3.312         0.01                  
PBEPBE 5.54 2.112 3.24 1.44 1.512 1.610 1.112 1.410 1.410 1.610 1.17 0.22   1.610 1.210   0.63    
PBEPBEultrafine         1.510   0.01                        
PBE1PBE         3.412   0.01                        
HSEh1PBE   3.212   0.01 3.412   3.612               3.512        
TPSSh   0.01 0.01   3.912   4.312     3.912         4.112        
wB97X-D     1.310   1.110   1.110   1.110       1.210 1.110 1.110   1.110    
B97D3   1.110     1.110       1.210               1.310    
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 aug-cc-pVDZ aug-cc-pVTZ cc-pCVDZ cc-pCVTZ
Moller Plesset perturbation MP2 17.44 8.012 7.310 5.710 4.112 3.110 4.612 4.212 2.110 2.810     1.410 4.412 4.66 6.06 1.04 7.13 6.33
MP2=FULL 17.44 11.54 11.54 8.94 3.912 4.64 3.24 2.110 3.04 4.24       6.16 4.56 7.43 2.03 7.13 6.33
MP3         1.610   3.712           0.01            
MP3=FULL         3.712   4.112             0.01 0.01        
MP4         7.44       5.64 6.73         3.94        
MP4=FULL                               0.01      
B2PLYP         3.712               0.01   4.212        
B2PLYP=FULL             0.01                        
B2PLYP=FULLultrafine         4.87                            
Configuration interaction CID   1.34 0.01   3.23         3.33                  
CISD   1.24     2.74         3.33                  
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 aug-cc-pVDZ aug-cc-pVTZ cc-pCVDZ cc-pCVTZ
Quadratic configuration interaction QCISD 1.23 1.44   0.94 1.24 1.24 1.54 1.74 1.74 1.34       1.04 1.84        
QCISD(T)         1.64       1.23             0.01      
QCISD(TQ)                               0.01 0.01    
Coupled Cluster CCD 1.23 1.14   1.54 1.04 1.74 2.04 2.14 2.14 1.84       1.54 2.14        
CCSD         1.54               0.01            
CCSD(T)         3.46   2.93   1.23     2.72     1.66 2.83 1.43 4.43 1.93
CCSD(T)=FULL         5.32                 5.52 2.42     0.01 1.83
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 aug-cc-pVDZ aug-cc-pVTZ cc-pCVDZ cc-pCVTZ

rms differences (calculated - experiment) in degrees
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 3.510 3.010 3.410 2.910 3.310 3.310
density functional B1B95 2.312 1.812        
B3LYP 1.910 1.410 1.810 1.310 1.710 1.48
Moller Plesset perturbation MP2 8.510 1.810 8.210 2.010 7.310 7.410
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.