IV.D.4. (XII.A.2.) |
Comparison of experiment and theory for aOSO
Species with coordinate aOSOSpecies | Name |
C2H6O2S | Dimethyl sulfone |
SO2F2 | Sulfuryl fluoride |
SO2- | Sulfur dioxide anion |
SO2 | Sulfur dioxide |
SO2+ | Sulfur dioxide cation |
SO3-- | Sulfate dianion |
SO3- | Sulfur trioxide anion |
SO3 | Sulfur trioxide |
SO3+ | Sulfur trioxide cation |
H2SO4 | Sulfuric acid |
SO2Cl2 | Sulfuryl chloride |
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) | 6-311+G(3df,2pd) | 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 | aug-cc-p(Q+d)Z | cc-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 9.79 | 3.59 | 2.89 | 3.49 | 2.69 | 2.69 | 0.55 | 2.69 | 2.69 | 2.69 | 2.98 | 0.51 | 2.79 | 2.69 | 2.89 | 0.54 | 2.79 | 2.89 | 0.54 | 0.31 | 2.98 | 0.34 | 0.56 | 0.61 | 1.11 | 1.04 | 2.89 | ||
ROHF | 5.51 | 0.81 | 6.31 | 0.71 | 0.71 | 0.91 | 0.81 | 0.81 | 0.51 | 1.71 | 1.71 | 1.21 | 0.91 | 2.01 | 1.31 | 0.91 | 0.24 | 0.34 | 0.34 | 1.91 | 1.31 | |||||||||
density functional | LSDA | 5.69 | 4.68 | 2.99 | 3.09 | 2.39 | 2.39 | 2.59 | 2.39 | 2.39 | 2.39 | 0.52 | 0.21 | 1.93 | 2.49 | 2.59 | 2.69 | 1.33 | 0.11 | 0.67 | 0.24 | 0.24 | 0.41 | |||||||
BLYP | 5.79 | 4.79 | 2.39 | 3.29 | 3.89 | 2.39 | 2.49 | 2.29 | 2.29 | 2.39 | 0.25 | 0.21 | 1.36 | 2.49 | 2.77 | 2.68 | 0.65 | 0.01 | 0.57 | 0.14 | 0.14 | 0.31 | 0.94 | 0.64 | ||||||
B1B95 | 5.99 | 0.75 | 2.59 | 3.39 | 2.49 | 2.39 | 2.49 | 2.39 | 2.39 | 2.49 | 0.45 | 0.31 | 1.26 | 2.49 | 2.69 | 2.69 | 2.69 | 0.11 | 0.57 | 0.24 | 0.24 | 0.41 | 0.94 | 0.64 | ||||||
B3LYP | 6.09 | 4.29 | 2.59 | 3.39 | 2.39 | 2.39 | 2.59 | 2.39 | 0.86 | 2.39 | 2.68 | 0.21 | 2.69 | 2.59 | 2.59 | 0.44 | 1.26 | 2.79 | 0.44 | 0.11 | 2.68 | 0.24 | 0.46 | 0.41 | 1.31 | 1.04 | 0.74 | |||
B3LYPultrafine | 12.81 | 2.45 | 0.41 | 5.61 | 2.39 | 0.25 | 2.58 | 0.35 | 0.71 | 0.25 | 0.45 | 0.21 | 0.95 | 0.85 | 2.68 | 1.05 | 2.79 | 0.35 | 0.24 | 0.24 | 0.41 | 1.04 | 0.74 | |||||||
B3PW91 | 5.46 | 4.19 | 2.59 | 3.39 | 2.39 | 2.39 | 2.49 | 2.39 | 0.86 | 2.49 | 0.45 | 0.21 | 1.26 | 2.49 | 2.69 | 2.68 | 0.76 | 0.11 | 0.57 | 0.24 | 0.24 | 0.41 | 1.04 | 0.64 | ||||||
mPW1PW91 | 5.46 | 4.09 | 0.66 | 3.39 | 2.39 | 2.39 | 2.59 | 2.49 | 2.49 | 2.49 | 0.45 | 0.31 | 1.26 | 2.49 | 0.86 | 2.69 | 0.86 | 0.11 | 0.45 | 0.24 | 0.24 | 0.41 | 1.04 | 0.74 | ||||||
M06-2X | 5.86 | 2.56 | 2.59 | 2.76 | 2.39 | 0.66 | 0.86 | 0.86 | 0.86 | 0.56 | 0.57 | 0.51 | 1.36 | 1.26 | 0.86 | 1.26 | 0.86 | 0.57 | 0.34 | 0.34 | 0.71 | 1.14 | 0.84 | |||||||
PBEPBE | 5.16 | 4.59 | 0.56 | 2.16 | 2.39 | 2.39 | 2.49 | 2.29 | 2.29 | 2.39 | 0.67 | 0.21 | 1.26 | 2.49 | 2.49 | 1.26 | 0.86 | 0.11 | 0.25 | 0.14 | 0.14 | 0.31 | 1.11 | 0.84 | 0.64 | |||||
PBEPBEultrafine | 11.81 | 2.25 | 0.21 | 4.81 | 2.38 | 0.15 | 0.35 | 0.25 | 0.61 | 0.15 | 0.35 | 0.21 | 0.75 | 0.75 | 0.55 | 0.85 | 0.65 | 0.25 | 0.14 | 0.14 | 0.31 | 0.84 | 0.64 | |||||||
PBE1PBE | 5.75 | 0.45 | 0.45 | 2.65 | 2.48 | 0.25 | 0.45 | 0.35 | 0.35 | 0.35 | 0.45 | 0.31 | 0.85 | 0.85 | 0.75 | 0.95 | 0.75 | 0.56 | 0.24 | 0.24 | 0.41 | 1.04 | 0.74 | |||||||
HSEh1PBE | 5.46 | 4.19 | 0.66 | 2.46 | 2.39 | 0.66 | 2.59 | 0.86 | 0.86 | 0.56 | 0.45 | 0.31 | 1.26 | 1.16 | 2.69 | 1.26 | 0.86 | 0.57 | 0.24 | 0.24 | 0.41 | 1.04 | 0.74 | |||||||
TPSSh | 5.55 | 2.35 | 0.25 | 2.45 | 2.39 | 0.15 | 2.49 | 0.25 | 0.25 | 2.39 | 0.35 | 0.85 | 0.85 | 2.59 | 0.44 | 0.85 | 0.75 | 0.44 | 0.35 | 0.24 | 0.24 | 0.41 | 0.94 | 0.64 | ||||||
wB97X-D | 6.15 | 2.75 | 2.49 | 2.95 | 2.49 | 0.35 | 2.59 | 0.45 | 2.49 | 0.35 | 0.45 | 2.69 | 2.59 | 2.69 | 0.44 | 1.05 | 2.69 | 0.44 | 0.45 | 0.24 | 0.24 | 0.41 | 1.04 | 0.74 | ||||||
B97D3 | 5.35 | 4.09 | 0.25 | 2.35 | 2.49 | 0.25 | 2.59 | 0.35 | 2.59 | 0.15 | 2.59 | 2.59 | 0.85 | 2.69 | 0.44 | 0.85 | 2.59 | 0.44 | 0.25 | 0.14 | 0.14 | 0.41 | 0.94 | 0.87 | ||||||
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-pV(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | aug-cc-p(Q+d)Z | cc-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 5.96 | 4.49 | 2.39 | 3.29 | 3.69 | 2.29 | 2.39 | 3.79 | 2.29 | 2.29 | 0.35 | 0.41 | 2.59 | 2.29 | 0.77 | 0.14 | 1.26 | 2.39 | 0.14 | 0.71 | 2.48 | 0.14 | 0.61 | 0.56 | 0.11 | 0.41 | 0.64 | 0.44 | |
MP2=FULL | 5.96 | 2.36 | 0.76 | 2.36 | 3.79 | 2.29 | 2.39 | 2.29 | 0.96 | 0.56 | 0.35 | 0.41 | 1.58 | 1.16 | 0.78 | 0.14 | 1.26 | 0.66 | 0.14 | 0.71 | 2.48 | 0.14 | 0.31 | 0.61 | 0.56 | 0.01 | 0.41 | 0.64 | 0.34 | |
ROMP2 | 13.91 | 0.51 | 0.51 | 5.51 | 0.41 | 0.41 | 0.21 | 0.01 | 0.01 | 0.41 | 0.31 | 1.41 | 0.91 | 0.51 | 1.41 | 0.24 | 0.14 | 0.24 | 1.21 | 0.71 | ||||||||||
MP3 | 18.81 | 7.61 | 0.51 | 8.41 | 2.49 | 0.51 | 2.59 | 0.71 | 0.71 | 0.11 | 0.45 | 0.11 | 1.05 | 0.75 | 0.55 | 2.11 | 1.21 | 0.47 | 0.14 | 0.14 | 0.41 | 0.03 | 0.03 | |||||||
MP3=FULL | 0.94 | 0.44 | 0.04 | 2.59 | 0.14 | 2.59 | 0.14 | 0.04 | 0.24 | 0.44 | 0.34 | 0.14 | 0.44 | 0.34 | 0.03 | 0.35 | 0.14 | 0.14 | 0.41 | 0.03 | 0.03 | |||||||||
MP4 | 12.01 | 1.46 | 0.31 | 2.31 | 0.86 | 0.11 | 0.41 | 0.21 | 1.06 | 0.11 | 0.25 | 0.11 | 0.85 | 0.65 | 0.76 | 0.75 | 0.55 | 0.41 | 0.25 | 0.14 | 0.56 | 0.21 | 0.03 | 0.03 | ||||||
MP4=FULL | 12.01 | 1.35 | 0.31 | 2.31 | 0.05 | 0.01 | 0.51 | 0.21 | 0.35 | 0.11 | 0.25 | 0.11 | 1.71 | 0.55 | 0.35 | 0.75 | 0.54 | 0.25 | 0.14 | 0.56 | 0.21 | 0.03 | 0.03 | |||||||
B2PLYP | 5.65 | 2.25 | 0.25 | 2.15 | 2.39 | 0.15 | 0.35 | 0.25 | 0.25 | 0.56 | 0.35 | 0.85 | 0.75 | 2.59 | 0.85 | 0.88 | 0.25 | 0.14 | 0.14 | 0.31 | 0.94 | 0.64 | ||||||||
B2PLYP=FULL | 5.65 | 2.25 | 0.25 | 2.15 | 0.15 | 0.15 | 0.35 | 0.25 | 0.25 | 0.15 | 0.35 | 0.85 | 0.75 | 0.55 | 0.85 | 0.65 | 0.25 | 0.14 | 0.14 | 0.31 | 0.94 | 0.64 | ||||||||
B2PLYP=FULLultrafine | 5.65 | 2.25 | 0.25 | 2.15 | 0.87 | 0.15 | 0.35 | 0.25 | 0.25 | 0.25 | 0.35 | 0.85 | 1.37 | 0.77 | 0.85 | 0.66 | 0.25 | 0.67 | 0.21 | 0.14 | 0.82 | 0.94 | 0.64 | |||||||
Configuration interaction | CID | 16.11 | 2.56 | 0.66 | 2.76 | 2.49 | 0.41 | 0.71 | 0.76 | 0.51 | 0.21 | 0.55 | 0.11 | 1.71 | 0.65 | 0.65 | 1.91 | 1.21 | 0.45 | 0.14 | 0.14 | 0.41 | 0.94 | 0.64 | ||||||
CISD | 15.31 | 2.56 | 0.66 | 2.66 | 2.49 | 0.81 | 0.76 | 0.51 | 0.21 | 0.55 | 0.11 | 1.71 | 0.65 | 0.65 | 1.91 | 1.21 | 0.45 | 0.24 | 0.14 | 0.41 | 0.94 | 0.64 | ||||||||
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-pV(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | aug-cc-p(Q+d)Z | cc-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 15.11 | 4.39 | 0.66 | 2.46 | 0.78 | 0.66 | 0.86 | 0.86 | 2.39 | 0.66 | 0.45 | 0.11 | 1.48 | 1.28 | 0.68 | 1.36 | 0.66 | 0.11 | 0.57 | 0.24 | 0.14 | 0.41 | 0.94 | 0.64 | |||||
QCISD(T) | 16.41 | 5.91 | 0.41 | 5.61 | 0.98 | 0.41 | 0.81 | 0.35 | 0.61 | 0.11 | 0.25 | 0.11 | 1.67 | 1.38 | 0.78 | 1.36 | 0.86 | 0.25 | 0.24 | 0.04 | 0.41 | 0.94 | 0.64 | |||||||
QCISD(T)=FULL | 0.25 | 0.45 | 0.35 | 0.75 | 0.45 | 0.34 | 0.95 | 0.64 | 0.34 | 0.25 | 0.24 | 0.04 | 0.41 | 0.94 | 0.54 | |||||||||||||||
QCISD(TQ) | 18.61 | 6.61 | 0.41 | 6.81 | 0.41 | 0.41 | 0.81 | 0.61 | 0.61 | 0.01 | 0.01 | 0.01 | 2.01 | 1.41 | 0.81 | 1.91 | 1.11 | |||||||||||||
Coupled Cluster | CCD | 16.61 | 2.76 | 0.66 | 2.86 | 3.89 | 0.66 | 0.76 | 0.86 | 0.86 | 0.56 | 0.35 | 0.01 | 1.38 | 1.16 | 0.66 | 1.26 | 0.76 | 0.21 | 0.47 | 0.14 | 0.46 | 0.31 | 0.94 | 0.54 | |||||
CCSD | 16.61 | 6.01 | 0.31 | 6.21 | 2.67 | 0.24 | 0.44 | 0.34 | 0.34 | 0.66 | 0.35 | 0.01 | 1.07 | 1.16 | 0.56 | 0.34 | 0.95 | 0.55 | 0.34 | 0.57 | 0.14 | 0.04 | 0.31 | 0.94 | 0.64 | |||||
CCSD=FULL | 16.61 | 6.01 | 0.31 | 6.21 | 0.66 | 0.31 | 0.81 | 0.51 | 0.51 | 0.66 | 0.35 | 0.01 | 0.95 | 0.65 | 0.56 | 0.34 | 0.95 | 0.65 | 0.34 | 0.47 | 0.21 | 0.04 | 0.31 | 0.94 | 0.54 | |||||
CCSD(T) | 18.61 | 6.21 | 0.41 | 6.11 | 2.39 | 0.25 | 0.45 | 0.35 | 0.35 | 0.15 | 0.25 | 0.01 | 1.58 | 1.38 | 0.78 | 0.34 | 1.26 | 0.85 | 0.34 | 0.21 | 0.25 | 0.14 | 1.11 | 0.56 | 0.31 | 0.94 | 0.64 | |||
CCSD(T)=FULL | 18.61 | 6.21 | 0.41 | 6.11 | 0.88 | 0.31 | 0.81 | 0.61 | 0.61 | 0.11 | 0.35 | 0.01 | 1.58 | 1.26 | 0.66 | 0.34 | 1.26 | 0.64 | 0.34 | 0.21 | 0.25 | 0.14 | 1.11 | 0.56 | 0.41 | 0.94 | 0.54 | |||
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-pV(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | aug-cc-p(Q+d)Z | cc-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ | Sadlej_pVTZ | 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 | 4.29 | 2.79 | 3.89 | 2.79 | 4.09 | 3.79 | 2.89 | ||
ROHF | 0.71 | |||||||||
density functional | LSDA | 5.51 | 0.81 | 5.31 | 1.01 | 5.91 | 5.41 | 0.61 | ||
BLYP | 5.71 | 0.81 | 5.51 | 0.91 | 5.91 | 5.41 | 0.35 | |||
B1B95 | 4.08 | 2.68 | 6.51 | 1.01 | 6.91 | 6.31 | 0.45 | |||
B3LYP | 3.99 | 2.59 | 3.79 | 2.59 | 3.99 | 3.79 | 2.69 | |||
B3LYPultrafine | 6.71 | 1.01 | 6.51 | 1.11 | 6.81 | 6.21 | 0.45 | |||
B3PW91 | 6.81 | 1.01 | 6.51 | 1.11 | 6.81 | 6.21 | 0.45 | |||
mPW1PW91 | 6.91 | 1.01 | 6.61 | 1.11 | 7.01 | 6.31 | 0.55 | |||
M06-2X | 7.51 | 0.91 | 7.21 | 1.11 | 7.61 | 6.91 | 0.55 | |||
PBEPBE | 5.71 | 0.71 | 5.51 | 0.91 | 6.11 | 5.51 | 2.59 | |||
PBEPBEultrafine | 5.81 | 0.71 | 5.51 | 0.91 | 6.11 | 5.61 | 0.35 | |||
PBE1PBE | 6.91 | 1.01 | 6.61 | 1.11 | 7.01 | 6.31 | 0.55 | |||
HSEh1PBE | 6.81 | 1.01 | 6.51 | 1.11 | 6.91 | 6.21 | 0.55 | |||
TPSSh | 0.45 | |||||||||
wB97X-D | 3.55 | 0.55 | 3.45 | 0.65 | 3.45 | 3.15 | 0.45 | |||
B97D3 | 0.35 | |||||||||
Moller Plesset perturbation | MP2 | 3.99 | 2.39 | 3.69 | 2.49 | 4.09 | 3.69 | 2.29 | ||
MP2=FULL | 6.81 | 0.31 | 6.41 | 0.51 | 6.91 | 6.11 | 0.25 | |||
ROMP2 | 0.11 | |||||||||
MP3 | 10.21 | 1.21 | 9.51 | 1.31 | 9.51 | 8.51 | 0.44 | |||
MP3=FULL | 0.44 | |||||||||
MP4 | 3.01 | 0.51 | 2.81 | 0.81 | 3.61 | 3.11 | 0.24 | |||
MP4=FULL | 3.01 | 0.51 | 2.81 | 0.81 | 3.61 | 3.01 | 0.24 | |||
B2PLYP | 0.45 | |||||||||
B2PLYP=FULL | 0.45 | |||||||||
B2PLYP=FULLultrafine | 0.45 | |||||||||
Configuration interaction | CID | 8.11 | 1.01 | 7.61 | 1.21 | 7.81 | 6.91 | 0.55 | ||
CISD | 7.71 | 1.01 | 7.31 | 1.21 | 7.51 | 6.71 | 0.55 | |||
Quadratic configuration interaction | QCISD | 6.71 | 1.01 | 6.41 | 1.31 | 7.01 | 6.31 | 0.45 | ||
QCISD(T) | 6.71 | 0.91 | 6.41 | 1.21 | 7.11 | 6.41 | 0.35 | |||
QCISD(T)=FULL | 0.35 | |||||||||
QCISD(TQ) | 8.21 | 0.91 | 7.71 | 1.11 | 8.11 | 7.31 | ||||
Coupled Cluster | CCD | 8.31 | 0.91 | 7.81 | 1.11 | 8.01 | 7.11 | 0.45 | ||
CCSD | 7.71 | 0.91 | 7.21 | 1.11 | 7.61 | 6.81 | 0.45 | |||
CCSD=FULL | 7.71 | 0.91 | 7.21 | 1.11 | 7.61 | 6.81 | 0.45 | |||
CCSD(T) | 7.51 | 0.91 | 7.01 | 1.21 | 7.61 | 6.71 | 0.35 | |||
CCSD(T)=FULL | 7.51 | 0.91 | 7.01 | 1.21 | 7.61 | 6.71 | 0.35 |