IV.D.4. (XII.A.2.) |
Comparison of experiment and theory for aOClO
Species with coordinate aOClOSpecies | Name |
HClO4 | perchloric acid |
ClFO3 | Perchloryl fluoride |
OClO- | Chlorine dioxide anion |
OClO | Chlorine dioxide |
OClO+ | Chlorine dioxide cation |
Click on an entry for a histogram of the difference distribution.
rms differences (calculated - experiment) in degrees
rms differences (calculated - experiment) in degrees
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 | aug-cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 18.410 | 17.810 | 6.610 | 12.37 | 6.510 | 6.510 | 7.77 | 6.510 | 6.510 | 6.510 | 0.64 | 6.610 | 6.610 | 6.410 | 1.51 | 6.510 | 6.410 | 1.61 | 0.31 | 6.410 | 1.31 | 7.87 | 7.67 | 2.11 | 6.410 |
ROHF | 6.91 | 0.41 | 7.01 | 0.81 | 0.81 | 1.21 | 1.41 | 1.31 | 1.51 | 2.41 | 1.61 | 1.91 | 1.81 | 2.31 | 2.01 | 1.81 | 0.51 | 1.41 | 1.51 | 1.41 | 1.41 | 2.31 | 2.01 | |||
density functional | LSDA | 7.510 | 0.34 | 6.810 | 7.010 | 6.810 | 6.810 | 6.810 | 6.810 | 6.810 | 6.710 | 8.86 | 6.810 | 6.710 | 6.810 | 8.66 | 2.01 | 7.97 | 0.31 | 8.27 | 7.97 | |||||
BLYP | 7.210 | 7.010 | 6.910 | 6.810 | 6.710 | 6.810 | 6.810 | 6.810 | 6.810 | 6.710 | 0.71 | 8.17 | 6.910 | 6.710 | 0.64 | 0.21 | 2.61 | 8.07 | 0.71 | 8.27 | 8.07 | 0.41 | 0.11 | |||
B1B95 | 8.210 | 2.01 | 6.810 | 7.010 | 6.710 | 6.710 | 6.710 | 6.710 | 6.710 | 6.610 | 0.21 | 8.07 | 6.810 | 6.610 | 6.710 | 6.610 | 1.21 | 7.87 | 0.21 | 8.17 | 7.87 | 0.71 | 0.81 | |||
B3LYP | 8.110 | 7.110 | 6.810 | 7.010 | 6.810 | 6.710 | 6.710 | 6.710 | 8.17 | 6.610 | 0.44 | 6.710 | 6.810 | 6.610 | 0.41 | 8.07 | 6.610 | 0.41 | 1.41 | 6.610 | 0.11 | 8.17 | 7.97 | 0.61 | 0.71 | |
B3LYPultrafine | 2.61 | 6.810 | 1.51 | 0.71 | 0.71 | 0.41 | 0.11 | 0.71 | 0.41 | 0.44 | 0.61 | 6.410 | 1.41 | 0.11 | 0.11 | 0.61 | 0.11 | 0.61 | 0.71 | |||||||
B3PW91 | 9.57 | 7.110 | 6.810 | 7.010 | 6.710 | 6.710 | 6.710 | 6.710 | 8.07 | 6.610 | 0.01 | 8.07 | 6.810 | 6.610 | 0.54 | 0.61 | 1.41 | 7.87 | 0.01 | 8.17 | 7.87 | 0.51 | 0.61 | |||
mPW1PW91 | 9.87 | 7.110 | 8.17 | 7.010 | 6.710 | 6.710 | 6.710 | 6.710 | 6.710 | 6.610 | 0.21 | 8.07 | 6.810 | 6.610 | 6.710 | 7.97 | 1.21 | 7.87 | 0.21 | 8.17 | 7.87 | 0.71 | 0.81 | |||
M06-2X | 12.37 | 8.77 | 6.710 | 8.87 | 6.710 | 8.07 | 8.07 | 8.07 | 8.07 | 7.97 | 0.81 | 8.17 | 8.17 | 7.87 | 8.07 | 7.87 | 0.41 | 7.87 | 0.81 | 8.17 | 7.87 | 1.61 | 1.41 | |||
PBEPBE | 8.77 | 8.47 | 8.27 | 8.27 | 6.810 | 6.810 | 6.810 | 6.810 | 6.810 | 6.710 | 0.61 | 8.17 | 6.810 | 6.710 | 8.17 | 8.07 | 2.41 | 7.97 | 0.61 | 8.27 | 7.97 | 0.41 | 0.11 | |||
PBEPBEultrafine | 0.51 | 1.44 | 2.61 | 1.81 | 1.71 | 1.11 | 0.61 | 0.41 | 1.51 | 0.31 | 0.41 | 0.11 | 2.41 | 0.81 | 0.61 | 1.71 | 0.81 | 0.41 | 0.11 | |||||||
PBE1PBE | 9.87 | 2.01 | 8.17 | 8.47 | 6.710 | 8.07 | 8.07 | 8.07 | 8.07 | 7.97 | 0.21 | 8.07 | 8.17 | 7.97 | 8.07 | 7.97 | 1.21 | 7.87 | 0.21 | 8.17 | 7.87 | 0.71 | 0.81 | |||
HSEh1PBE | 9.77 | 0.910 | 8.17 | 8.47 | 6.710 | 8.07 | 6.710 | 8.07 | 8.07 | 7.97 | 0.21 | 8.07 | 8.17 | 0.710 | 8.07 | 7.97 | 1.21 | 7.87 | 0.21 | 8.17 | 7.87 | 0.71 | 0.81 | |||
TPSSh | 9.81 | 1.81 | 2.71 | 1.91 | 6.710 | 2.01 | 6.610 | 1.11 | 1.11 | 6.610 | 0.21 | 0.11 | 0.91 | 6.510 | 0.01 | 0.11 | 0.31 | 0.11 | 1.81 | 0.41 | 0.31 | 1.11 | 0.41 | 0.11 | 0.31 | |
wB97X-D | 14.21 | 4.31 | 6.910 | 4.81 | 6.710 | 0.71 | 6.610 | 0.11 | 6.710 | 0.21 | 0.51 | 6.710 | 6.610 | 6.510 | 0.71 | 1.21 | 6.410 | 0.81 | 0.81 | 0.31 | 0.41 | 0.11 | 0.31 | 1.21 | 1.11 | |
B97D3 | 8.01 | 6.710 | 3.21 | 0.71 | 6.710 | 2.41 | 6.610 | 1.61 | 6.610 | 1.01 | 6.410 | 6.810 | 1.31 | 6.410 | 0.41 | 0.31 | 6.710 | 0.31 | 2.21 | 0.81 | 0.61 | 1.51 | 0.81 | 0.31 | 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 | 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 | aug-cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 13.11 | 7.110 | 7.010 | 6.910 | 6.910 | 6.910 | 6.910 | 6.910 | 6.910 | 8.07 | 0.81 | 6.910 | 7.010 | 6.710 | 0.41 | 8.17 | 6.710 | 0.31 | 2.71 | 6.710 | 0.71 | 8.37 | 8.07 | 0.61 | 0.11 |
MP2=FULL | 13.11 | 8.47 | 8.37 | 8.27 | 6.910 | 6.910 | 6.810 | 6.910 | 8.27 | 8.07 | 0.81 | 8.27 | 8.37 | 6.710 | 0.41 | 8.17 | 8.07 | 0.31 | 2.71 | 6.710 | 0.61 | 8.37 | 8.07 | 0.61 | 0.01 | |
ROMP2 | 11.61 | 4.11 | 4.11 | 3.61 | 2.91 | 2.91 | 1.91 | 1.91 | 1.91 | 1.41 | 1.01 | 0.31 | 1.91 | 0.71 | 0.51 | 2.91 | 1.21 | 0.91 | 2.11 | 1.31 | 0.61 | 0.31 | ||||
MP3 | 6.710 | 6.710 | 0.51 | 0.51 | 0.81 | 0.61 | 0.51 | |||||||||||||||||||
MP3=FULL | 6.710 | 6.610 | 0.41 | 0.51 | 0.81 | 0.61 | 0.61 | |||||||||||||||||||
MP4 | 8.37 | 8.96 | 8.17 | 3.31 | 8.07 | 1.01 | 2.71 | 8.07 | ||||||||||||||||||
MP4=FULL | 3.31 | 1.31 | 0.91 | 2.71 | 1.41 | |||||||||||||||||||||
B2PLYP | 10.21 | 0.61 | 3.71 | 0.61 | 1.010 | 2.51 | 1.61 | 1.61 | 1.61 | 1.01 | 0.41 | 0.11 | 1.51 | 0.54 | 0.31 | 0.11 | 2.31 | 0.61 | 0.41 | 1.71 | 0.71 | 0.31 | 0.11 | |||
B2PLYP=FULL | 10.21 | 0.61 | 3.71 | 0.61 | 2.51 | 2.51 | 1.61 | 1.61 | 1.61 | 0.91 | 0.41 | 0.11 | 1.51 | 0.21 | 0.31 | 0.11 | 2.31 | 0.61 | 0.41 | 1.71 | 0.71 | 0.31 | 0.11 | |||
B2PLYP=FULLultrafine | 10.21 | 0.61 | 3.71 | 0.61 | 2.51 | 2.51 | 1.61 | 1.61 | 1.61 | 0.91 | 0.41 | 0.11 | 1.51 | 0.21 | 0.31 | 0.11 | 2.31 | 0.61 | 0.41 | 1.71 | 0.71 | 0.31 | 0.11 | |||
Configuration interaction | CID | 8.87 | 8.07 | 9.07 | 6.610 | 7.97 | 0.71 | 0.61 | 1.11 | 0.51 | 0.61 | 0.81 | 0.41 | 0.61 | 1.51 | 1.41 | ||||||||||
CISD | 8.87 | 8.07 | 8.97 | 6.610 | 7.97 | 0.71 | 0.41 | 1.11 | 0.61 | 0.51 | 0.81 | 0.31 | 0.51 | 1.41 | 1.41 | |||||||||||
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 | aug-cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 7.89 | 8.27 | 7.71 | 8.17 | 8.17 | 8.07 | 8.07 | 6.810 | 7.97 | 0.51 | 8.17 | 8.17 | 7.97 | 8.07 | 7.97 | 1.11 | 7.97 | 0.61 | 8.17 | 7.97 | 0.91 | 1.21 | |||
QCISD(T) | 8.17 | 0.76 | 1.11 | 0.56 | 0.21 | 8.17 | 8.27 | 8.07 | 0.11 | 0.41 | 2.01 | 8.07 | 0.01 | 8.27 | 7.97 | 0.01 | 0.51 | |||||||||
QCISD(T)=FULL | 1.91 | 0.91 | 0.11 | 1.41 | 0.11 | 0.21 | 0.21 | 0.41 | 0.41 | 2.01 | 0.41 | 0.01 | 1.41 | 0.41 | 0.01 | 0.51 | ||||||||||
Coupled Cluster | CCD | 8.97 | 8.17 | 8.97 | 6.710 | 8.07 | 8.07 | 8.07 | 8.07 | 7.97 | 0.51 | 8.07 | 8.17 | 7.97 | 1.41 | 1.31 | 0.91 | 0.31 | 0.61 | 8.17 | 0.31 | 1.31 | 1.31 | |||
CCSD | 6.710 | 0.81 | 0.01 | 0.01 | 0.01 | 0.11 | 0.41 | 1.51 | 8.17 | 7.97 | 0.71 | 1.21 | 1.11 | 0.91 | 1.11 | 7.97 | 0.51 | 8.17 | 7.97 | 1.01 | 1.21 | |||||
CCSD=FULL | 0.81 | 0.11 | 0.41 | 1.51 | 0.11 | 0.81 | 0.71 | 1.21 | 1.11 | 0.91 | 1.11 | 0.21 | 0.51 | 0.21 | 0.21 | 1.01 | 1.21 | |||||||||
CCSD(T) | 6.810 | 1.81 | 0.77 | 0.91 | 0.67 | 0.51 | 0.11 | 8.17 | 8.27 | 8.07 | 0.21 | 0.31 | 0.51 | 0.31 | 1.91 | 7.97 | 0.01 | 8.27 | 7.97 | 0.21 | 0.51 | |||||
CCSD(T)=FULL | 8.17 | 0.01 | 8.17 | 8.27 | 8.07 | 0.31 | 0.31 | 0.51 | 0.41 | 1.91 | 8.07 | 0.01 | 1.21 | 8.07 | 0.11 | 0.61 | ||||||||||
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 | 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 | aug-cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ |
rms differences (calculated - experiment) in degrees
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 10.710 | 6.610 | 10.410 | 6.510 | 11.910 | 11.910 | 6.310 | ||
ROHF | 1.71 | |||||||||
density functional | BLYP | 0.41 | ||||||||
B1B95 | 2.14 | 0.54 | 0.41 | |||||||
B3LYP | 6.910 | 6.810 | 6.910 | 6.710 | 6.910 | 6.810 | 6.410 | |||
B3LYPultrafine | 0.41 | |||||||||
B3PW91 | 0.31 | |||||||||
mPW1PW91 | 0.41 | |||||||||
M06-2X | 1.01 | |||||||||
PBEPBE | 6.410 | |||||||||
PBEPBEultrafine | 0.31 | |||||||||
PBE1PBE | 0.41 | |||||||||
HSEh1PBE | 0.41 | |||||||||
TPSSh | 0.01 | |||||||||
wB97X-D | 6.81 | 0.61 | 6.11 | 0.61 | 6.91 | 6.41 | 0.61 | |||
B97D3 | 0.41 | |||||||||
Moller Plesset perturbation | MP2 | 8.27 | 7.010 | 6.810 | 6.910 | 8.27 | 6.710 | 6.710 | ||
MP2=FULL | 0.41 | |||||||||
ROMP2 | 0.61 | |||||||||
B2PLYP | 0.11 | |||||||||
B2PLYP=FULL | 0.11 | |||||||||
B2PLYP=FULLultrafine | 0.11 | |||||||||
Configuration interaction | CID | 1.01 | ||||||||
CISD | 0.91 | |||||||||
Quadratic configuration interaction | QCISD | 0.71 | ||||||||
QCISD(T) | 0.21 | |||||||||
QCISD(T)=FULL | 0.21 | |||||||||
Coupled Cluster | CCD | 0.81 | ||||||||
CCSD | 0.71 | |||||||||
CCSD=FULL | 0.71 | |||||||||
CCSD(T) | 0.21 | |||||||||
CCSD(T)=FULL | 0.21 |