system name
|
optimization level
|
AMBER ff99
noCP AMBER ff99
(B3LYP/cc-pVTZ RESP charges) noCP
|
AMBER ff99
noCP AMBER ff99
(HF/6-31G* RESP charges) noCP
|
CCSD(T)
/CBS noCP CCSD(T)
/CBS(cc-pVTZ to cc-pVQZ extrapolation at MP2 level, CCSD(T) correction in 6-31G* basis set) noCP
|
DFT
B3LYP/6-311++G(3df,3pd) noCPDFT
B3LYP/6-311++G(3df,3pd) noCP
|
DFT
TPSS/6-311++G(3df,3pd) noCPDFT
TPSS/6-311++G(3df,3pd) noCP
|
DFT
BH&H/6-311++G(d,p) noCPDFT
BH&H/6-311++G(d,p) noCP
|
DFT
M06-2X/6-311+G(2df,2p) noCPDFT
M06-2X/6-311+G(2df,2p) noCP
|
DFT-D
PBE/6-311++G(3df,3pd) noCPDFT-D
PBE/6-311++G(3df,3pd) noCP
|
DFT-D
TPSS/6-311++G(3df,3pd) noCPDFT-D
TPSS/6-311++G(3df,3pd) noCP
|
MP2
/CBS noCP MP2
/CBS(cc-pVTZ to cc-pVQZ extrapolation) noCP
|
MP3
/CBS noCP MP3
/CBS(cc-pVTZ to cc-pVQZ extrapolation at MP2 level, MP3 correction in 6-31G* basis set) noCP
|
SCC-DFTB-D
noCPSCC-DFTB-D
noCP
|
SCS-MP2
/CBS noCP SCS-MP2
/CBS(cc-pVTZ to cc-pVQZ extrapolation, SCS scaling factors: 6/5 and 1/3) noCP
|