Errors
With Respect To
Basis Set
Theories
Root Mean Square
Corr. Limit
STO-2G
STO-3G
STO-6G
3-21G
3-21++G
3-21G*
4-31G
6-31G
6-31++G
6-31G*
6-31G**
6-31++G**
6-31G(3df,3pd)
6-311G
6-311G*
6-311G**
6-311++G**
6-311++G(2d,2p)
6-311G(2df,2pd)
6-311++G(3df,3pd)
MINI (Huzinaga)
MINI (Scaled)
MIDI (Huzinaga)
SV (Dunning-Hay)
SVP (Dunning-Hay)
SVP + Diffuse (Dunning-Hay)
DZ (Dunning)
DZP (Dunning)
DZP + Diffuse (Dunning)
Chipman DZP + Diffuse
cc-pVDZ
cc-pVTZ
cc-pVQZ
cc-pV5Z
cc-pV6Z
aug-cc-pVDZ
aug-cc-pVTZ
NASA Ames ANO
Roos Augmented Double Zeta ANO
Roos Augmented Triple Zeta ANO
GAMESS VTZ
GAMESS PVTZ
Partridge Uncontr. 1
Partridge Uncontr. 2
Partridge Uncontr. 3
Binning/Curtiss SV
Binning/Curtiss VTZ
Binning/Curtiss SVP
Binning/Curtiss VTZP
McLean/Chandler VTZ
SV + Rydberg (Dunning-Hay)
SVP + Rydberg (Dunning-Hay)
SVP + Diffuse + Rydberg
DZ + Rydberg (Dunning)
DZP + Rydberg (Dunning)
DZ + Double Rydberg (Dunning-Hay)
SV + Double Rydberg (Dunning-Hay)
Hay-Wadt MB (n+1) ECP
Hay-Wadt VDZ (n+1) ECP
SBKJC VDZ ECP
VDTQ-Exp1
VDTQ5-Exp1
VTQ5-Exp
aVDTQ-Exp1
aVDTQ-Exp1/CVTZ
aVDTQ-Exp1/CVQZ
VDTQ-Mix1
VTQ5-Mix1
aVDTQ-Mix1
aVDTQ-Mix1/CVTZ
aVDTQ-Mix1/CVQZ
aVTQ5-Mix1
aVTQ5-Mix1/CVTZ
Schwartz4(TQ)
Schwartz4(TQ)/CTVZ
Schwartz4(TQ)/CQVZ
G1
G2
G3
CBS-Q
All HF Methods
RHF
UHF
ROHF
All Correlated (FC)
All MPx(FC)
RMP2(FC)
UMP2(FC)
MP2(FC)
RMP4(FC)
UMP4(FC)
RCCSD(FC)
RCCSD(T)(FC)
UCCSD(FC)
UCCSD(T)(FC)
CCSD(FC)
CCSD(T)(FC)
CAS(FC)
CISD(FC)
CAS-CI(FC)
CAS-CI+Q(FC)
iCAS-CI(FC)
iCAS-CI+Q(FC)
RQCISD(FC)
RQCISD(T)(FC)
UQCISD(FC)
UQCISD(T)(FC)
MR SD-CI(FC)
FCI(FC)
All Correlated
RMP2
RMP4
UMP2
UMP4
CCSD
CCSD(T)
CAS
CISD
CAS-CI
CAS-CI+Q
QCISD
QCISD(T)
MR SD-CI
FCI
none
Mean Avg Dev.
HF Limit
Average
Expt.
Expt (Harmonics)
Values
References