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Comparison of experiment and theory for aHCO

Species with coordinate aHCO
Species Name
H2CO- formaldehyde anion
H2CO Formaldehyde
H2CO+ formaldehyde cation
C3H8O2 Propylene glycol
C4H10O Ethoxy ethane
HCOOH Formic acid
CHONH2 formamide
C2H4O Ethylene oxide
HOCH2COOH Hydroxyacetic acid
CH2CHCHO Acrolein
C3H6O 2-Propen-1-ol
CH3OCHO methyl formate
C3H8O2 Methane, dimethoxy-
C4H4O Furan
C4H4O+ Furan cation
C4H10O2 Ethane, 1,2-dimethoxy-
CH3OCH3 Dimethyl ether
CH2C(CH3)OCH3 1-Propene, 2-methoxy-
CH3CH2CHO Propanal
C4H8O2 Ethyl acetate
CH2O2 Dioxirane
C3H3NO Oxazole
CH3CH(CH3)ONO Iso-propyl nitrite
C4H10O Methyl propyl ether
CH3NO3 Methyl nitrate
CH3ONO Methyl nitrite
HFCO formyl fluoride
HFCO+ formyl fluoride cation
CH3O- methoxy anion
CH3O Methoxy radical
CH3O+ Methoxy cation
HCO- formyl anion
HCO Formyl radical
HCO+ Formyl 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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ Sadlej_pVTZ
hartree fock HF 2.967 2.970 2.970 3.067 2.670 2.670 1.98 2.670 2.667 2.670 2.769 0.02 7.858 2.670 2.671 1.818 2.760 2.667 4.33 0.74 0.64 0.59
ROHF   9.91 9.91   7.51 4.04 4.24 3.94           4.04 4.24              
density functional LSDA 3.770 3.267 3.267 3.061 2.961 2.858 2.658 2.861 2.758 2.858 0.02 0.02 0.12 2.957 2.757 0.12 2.757 1.04 0.02      
SVWN 1.52 8.160 1.52 0.52 7.861 0.73 7.761 0.43 0.53 0.83 0.02 0.02 7.859 0.62 0.22 0.12 0.12 0.02 0.02      
BLYP 3.657 3.370 3.346 2.960 2.870 2.770 2.761 2.949 2.867 2.867 0.22 0.22 0.22 2.857 1.860 0.32 2.960 0.33 0.22      
B1B95 3.457 3.058 3.058 2.858 2.667 2.658 2.658 2.658 2.657 2.754 0.02 0.02 0.12 2.758 2.658 0.12 2.753 2.836 0.02 0.94 0.74  
B3LYP 3.367 3.269 3.270 3.070 2.869 2.870 2.771 2.770 2.221 2.870 2.860 0.12 7.958 2.770 2.768 0.12 3.130 2.663 2.93 0.84 0.64 0.69
B3LYPultrafine 1.32 1.22 1.22 0.32 2.767 0.52 3.720 0.32 0.42 0.62 0.12 0.12 0.12 0.62 2.934 0.12 0.12 2.771 0.12      
B3PW91 1.79 3.171 3.171 2.971 2.771 2.871 2.860 2.771 2.320 2.871 0.12 0.12 0.22 2.871 2.770 0.22 2.860 3.225 0.12      
mPW1PW91 1.89 3.171 2.114 2.968 2.771 2.771 2.771 2.771 2.668 2.768 0.12 0.12 0.12 2.871 3.331 0.12 2.762 0.35 0.12      
M06-2X 1.22 0.82 2.940 0.23 7.761 0.33 0.23 0.23 0.33 3.325 0.22 0.22 0.13 0.22 3.325 0.12 0.32 3.325 0.22      
PBEPBE 1.89 3.358 1.29 0.59 2.868 2.868 2.768 2.768 2.868 2.868 2.860 0.22 0.22 2.868 2.768 0.22 0.43 3.227 0.12     0.79
PBEPBEultrafine 1.62 1.42 1.42 0.42 2.865 0.62 0.12 0.42 0.52 0.72 0.22 0.22 0.22 0.72 0.32 0.22 0.02 0.12 0.12      
PBE1PBE 1.32 1.13 1.13 0.23 7.761 0.53 0.13 0.23 0.43 0.63 0.12 0.12 0.12 0.63 0.23 0.12 0.13 0.02 0.12      
HSEh1PBE 1.32 7.961 1.13 0.23 7.761 0.53 7.761 0.23 0.43 0.63 0.12 0.12 0.12 0.63 7.761 0.22 0.13 0.02 0.12      
TPSSh         2.871   2.871     2.871         2.771              
wB97X-D     3.169   2.769   2.769   2.769       2.769 2.769 2.671     2.769        
B97D3   3.368     2.869       2.869                 2.868        
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ Sadlej_pVTZ
Moller Plesset perturbation MP2 2.518 3.170 3.170 3.070 2.871 2.770 2.868 2.771 2.667 2.853 0.22 0.22 7.858 2.870 2.765 0.12 3.330 2.837 0.22 0.66 0.26 0.59
MP2=FULL 1.211 3.630 0.914 0.814 2.770 2.859 2.959 2.768 2.319 3.326 0.12 0.12 0.02 3.430 2.836 0.12 1.95 3.227 0.22 0.66 0.36 0.59
MP3 0.82 0.82 0.82 0.12 2.762 0.22 2.771 0.12 0.22 0.22 0.12 0.22 0.02 0.42 0.02 0.12 0.22 0.22 0.22      
MP3=FULL         2.771   2.866                              
MP4 1.13 0.914 1.12 0.22 17.627 0.42 0.02 1.93 0.45 0.43 0.12 0.12 0.12 0.62 1.95 0.12 0.22 0.12 0.22      
MP4=FULL 1.32 1.12 1.12 0.22 0.42 0.42 0.02 0.12 0.42 0.52 0.12 0.12 0.12 0.62 0.33 0.12 0.22 0.23 0.22      
B2PLYP         7.860   4.61   0.61 3.424         2.766     3.225        
B2PLYP=FULL   8.21     4.91   5.41   0.61                          
B2PLYP=FULLultrafine         2.765                                  
Configuration interaction CID 0.72 0.814 0.510 0.510 2.649 0.32 0.12 2.114 0.22 0.33 0.12 0.12 0.12 0.42 0.02 0.02 0.22 0.12 0.12      
CISD 0.92 0.818 0.610 0.511 2.749 2.19 0.12 0.310 0.32 0.33 0.12 0.12 0.12 0.52 0.02 0.02 0.12 0.12 0.12      
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ Sadlej_pVTZ
Quadratic configuration interaction QCISD 1.48 5.356 0.610 0.611 3.240 0.415 1.725 3.230 3.135 3.226 0.12 0.12 0.12 1.825 3.228 0.12 0.14 3.127 0.12      
QCISD(T) 1.02 0.92 0.92 0.02 1.122 0.32 0.16 2.33 0.38 0.32 0.12 0.12 0.02 0.94 0.02 0.12 0.22 0.22 0.22      
QCISD(TQ) 0.92 0.92 0.92 0.12 0.22 0.32 0.22 0.02 0.22 0.32 0.22 0.22 0.02 0.52 0.02 0.12 0.32 0.22        
Coupled Cluster CCD 1.48 0.814 0.510 0.612 2.951 0.511 0.411 2.015 0.410 0.510 0.12 0.12 0.02 0.721 0.47 0.12 0.24 0.25 0.22 0.84 0.64  
CCSD 0.82 0.92 0.92 0.02 16.930 0.32 0.16 52.43 0.38 3.324 0.12 0.12 0.02 0.84 3.127 0.12 0.23 3.225 0.22      
CCSD=FULL 0.82 0.92 0.92 0.02 3.324 0.32 0.12 0.02 0.32 3.325 0.12 0.12 0.02 0.52 3.225 0.13 0.22 3.225 0.12      
CCSD(T) 1.02 0.92 0.92 0.02 1.125 1.414 1.313 2.23 0.38 0.32 0.12 0.22 0.02 2.15 2.83 0.23 2.06 2.93 0.22 0.76 0.02  
CCSD(T)=FULL 1.02 0.92 0.92 0.02 0.24 0.32 0.12 0.02 0.32 0.42 0.12 0.12 0.02 0.94 0.23 0.12 0.25 0.12 0.22 0.76 0.46  
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ Sadlej_pVTZ

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 3.071 2.670 3.070 2.670 3.167 3.167
density functional LSDA 0.12 0.12 0.12 0.22 0.22 0.22
SVWN 0.12 0.12 0.12 0.22 0.22 0.22
BLYP 0.12 0.22 0.12 0.32 0.22 0.22
B1B95 2.856 2.759 1.03 0.33 1.13 1.13
B3LYP 2.970 2.770 2.967 2.770 3.067 3.070
B3LYPultrafine 0.22 0.12 0.22 0.22 0.02 0.02
B3PW91 0.22 0.12 0.12 0.22 0.02 0.02
mPW1PW91 0.22 0.12 0.22 0.12 0.02 0.02
M06-2X 0.52 0.22 0.42 0.12 0.32 0.32
PBEPBE 0.12 0.22 0.02 0.32 0.22 0.22
PBEPBEultrafine 0.12 0.22 0.02 0.32 0.22 0.22
PBE1PBE 0.22 0.12 0.22 0.12 0.02 0.02
HSEh1PBE 0.22 0.12 0.22 0.22 0.02 0.02
Moller Plesset perturbation MP2 3.167 2.768 3.167 2.770 3.170 3.170
MP2=FULL 0.62 0.32 0.62 0.22 0.32 0.42
MP3 0.72 0.42 0.62 0.32 0.42 0.42
MP4 0.42 0.22 0.32 0.12 0.12 0.12
MP4=FULL 0.42 0.22 0.32 0.12 0.12 0.12
Configuration interaction CID 0.62 0.32 0.52 0.22 0.32 0.32
CISD 0.62 0.32 0.52 0.12 0.32 0.32
Quadratic configuration interaction QCISD 0.62 0.32 0.52 0.22 0.32 0.32
QCISD(T) 0.62 0.32 0.52 0.22 0.32 0.32
QCISD(TQ) 0.72 0.42 0.62 0.22 0.42 0.42
Coupled Cluster CCD 0.62 0.42 0.62 0.22 0.42 0.42
CCSD 0.62 0.32 0.52 0.22 0.32 0.42
CCSD=FULL 0.62 0.32 0.52 0.22 0.32 0.42
CCSD(T) 0.62 0.32 0.52 0.22 0.32 0.32
CCSD(T)=FULL 0.62 0.32 0.52 0.22 0.32 0.32
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.