return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules

Comparison of experiment and theory for aCOO

Species with coordinate aCOO
Species Name
CH2O2 Dioxirane
C2H4O4 Formic acid dimer
H2COO dioxymethyl
H2COO+ dioxymethyl cation
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) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 2.93 3.53 3.53 2.03 2.13 2.23 3.11 2.13 2.13 2.03 1.83 2.03 2.33 2.53 1.93 1.83 2.33 1.93 2.71
density functional LSDA 0.51 0.81 0.81 1.51 1.81 1.71 1.81 2.11 2.01 1.81 1.81 2.11   1.91 1.81   1.51 1.71  
BLYP 1.93 0.73 0.73 0.63 0.83 0.73 0.73 0.93 0.93 0.83 1.31 1.51   0.83 0.83   1.01 1.11  
B1B95 2.23 0.73 0.73 0.73 1.03 1.03 1.03 1.13 1.13 1.61 1.41 1.71   1.13 1.03   1.01 1.03  
B3LYP 2.23 0.63 0.63 0.73 0.93 0.93 0.83 1.03 1.03 1.03 1.31 0.93 0.93 1.03 0.93 1.41 0.73 0.83 1.31
B3LYPultrafine   0.81     0.93 1.41 1.31 1.61     1.31 1.51   1.61 0.93   1.01 0.93  
B3PW91 2.23 0.63 0.63 0.83 1.13 1.13 1.03 1.23 1.23 1.13 1.61 1.81   1.13 1.13   1.21 1.13  
mPW1PW91 2.23 0.73 0.73 0.73 1.13 1.13 1.03 1.23 1.23 1.23 1.51 1.71   1.23 1.13   1.11 1.41  
M06-2X 1.01 1.51 1.23 0.61 1.03 1.11 1.01 1.21 1.21 1.23 1.01 1.01   1.21 1.03   0.61 0.93  
PBEPBE 2.03 0.83 0.83 0.63 0.93 0.93 0.93 1.03 1.03 0.93 1.51 1.71 0.73 1.03 0.93   1.11 0.93  
PBEPBEultrafine   1.21     0.93 1.41 1.51 1.71     1.51 1.71   1.61 1.51   1.11 1.41  
PBE1PBE 0.81 0.81 0.81 1.31 1.13 1.61 1.51 1.81 1.91 1.71 1.51 1.81   1.81 1.61   1.11 1.41  
HSEh1PBE 0.81 0.73 0.81 1.31 1.13 1.61 1.03 1.81 1.81 1.71 1.51 1.81   1.71 1.13   1.11 1.41  
TPSSh 0.41 1.11 1.11 1.01 0.93 1.41 0.93 1.51 1.51 1.03 1.21 1.51   1.41 0.93 1.31 0.81 1.11 1.21
wB97X-D 0.41 1.21 0.83 0.81 1.03 1.21 1.03 1.31 1.13 1.31 1.11 1.03   1.13 1.03 1.21 0.71 0.93 1.11
B97D3 0.11 0.63 1.11 1.01 1.03 1.51 1.03 1.81 1.13 1.61 1.03 1.81   1.71 1.03 1.61 1.21 0.93 1.61
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
Moller Plesset perturbation MP2 2.03 1.63 1.63 1.23 1.33 1.33 1.23 1.73 1.73 1.43 2.41 1.53 2.73 1.63 1.53 2.31 1.03 1.33 2.21
MP2=FULL 2.03 1.63 1.63 1.23 1.43 1.33 1.23 1.73 1.73 1.43 2.61 2.61   1.63 1.53 2.41 1.81 1.43 2.31
MP3         0.61   0.53       0.51 0.31   1.11 0.51        
MP3=FULL   3.91 3.91 1.91 0.63 0.71 0.53 1.21 1.31 1.01 0.71 0.41   1.21 0.81   0.41 0.31  
MP4   0.23     1.13       2.31   2.21 2.31   2.01 2.01   1.41 1.81  
MP4=FULL   0.21     1.81       2.41   2.31     2.01 2.11   1.51 1.91  
B2PLYP 0.11 0.91 0.91 1.01 0.93 1.31 1.31 1.71 1.71 0.93 1.41 1.61   1.51 0.93   0.91 0.83  
B2PLYP=FULL 0.11 0.91 0.91 1.01 1.41 1.31 1.31 1.71 1.71 1.41 1.41 1.61   1.51 1.51   0.91 1.21  
B2PLYP=FULLultrafine 0.11 0.81 0.81 1.01 0.83 1.31 1.31 1.71 1.71 1.41 1.41 1.61   1.51 1.51   0.91 1.21  
Configuration interaction CID   2.83 2.83 1.63 0.53     0.73     0.11                
CISD   2.33 2.33 1.43 0.43     0.63     0.11                
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
Quadratic configuration interaction QCISD 2.62 2.43 2.43 1.43 1.03 1.03 0.93 0.63 0.63 0.93 0.81 1.11   0.93 0.83   1.91 0.93  
QCISD(T)         0.33   0.52 0.11 0.22   0.01 0.11   0.21 0.21   0.81 0.51  
QCISD(T)=FULL         0.11   0.21       0.11     0.21 0.11 0.11 0.71 0.21 0.21
QCISD(TQ)         0.91   0.41             1.01 0.61   0.21    
QCISD(TQ)=FULL         0.91   0.41             1.01     0.21    
Coupled Cluster CCD 2.72 2.43 2.43 1.43 0.63 0.43 0.23 0.73 0.83 0.63 0.41 0.21   0.63 0.31   0.61 0.21  
CCSD         0.43   0.02   0.32 0.53 0.01 0.11   0.11 0.53 0.21 1.01 0.63  
CCSD=FULL         0.43         0.53 0.11 0.11   0.11 0.53 0.11 1.01 0.53  
CCSD(T)         0.33 0.21 0.42 0.31 0.23 0.11 0.21 0.01   0.11 0.01   0.71 0.31  
CCSD(T)=FULL         0.21           0.31 0.01   0.11 0.11 0.11 0.71 0.01 0.01
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

rms differences (calculated - experiment) in degrees
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         1.03 2.13 1.23 2.13 1.23 1.23
density functional B1B95         0.72 0.92        
B3LYP         1.03 0.73 0.93 0.73 1.03 1.03
wB97X-D         1.31 0.71 1.11 0.71 1.21 1.21
Moller Plesset perturbation MP2         0.33 1.03 0.43 1.03 0.43 0.33
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.