Theoretical Energies

Please choose one method!

N3 Method

PM3tm//PM3tm
MNDO/d//MNDO/d
MNDOC//MNDOC
MNDO//MNDO
PDDG/MNDO//PDDG/MNDO
PDDG/PM3//PDDG/PM3
PM3-3H2//PM3-3H2
AM1-CHC-SRP//AM1-CHC-SRP
PM3//PM3
AM1//AM1
PM5//PM5
MSINDO//MSINDO
SAM1//SAM1
PM3-NHR//PM3-NHR
PM3-AHR//PM3-AHR
PM3-CHC-SRP//PM3-CHC-SRP
AM1//QCISD/MG3

N4 Method

HF/6-31G(d)//QCISD/MG3
HF/MG3S//QCISD/MG3
HF/MG3//QCISD/MG3
B97-2/MG3S//QCISD/MG3
HF/cc-pVTZ//QCISD/MG3
HF/6-31G(2df,p)//QCISD/MG3
mPW1PW91/6-31G(d,p)//QCISD/MG3
mPW1PW91/6-31+G(d,p)//QCISD/MG3
mPW1PW91/MG3T//QCISD/MG3
mPW1PW91/MG3S//QCISD/MG3
MPW1K/6-31G(d,p)//QCISD/MG3
MPW1K/6-31+G(d,p)//QCISD/MG3
MPW1K/MG3T//QCISD/MG3
MPW1K/MG3S//QCISD/MG3
HF/6-31+G(2df,p)//QCISD/MG3
HF/6-31+G(2df,2p)//QCISD/MG3
B3LYP/6-311+G(3df,2p)//QCISD/MG3
HF/6-31G(d,p)//QCISD/MG3
HF/6-31+G(d,p)//QCISD/MG3
HF/6-31+G(2df,p)//QCISD/MG3
HF/G3Large//QCISD/MG3
HF/6-31+G(dagger)//QCISD/MG3
HF/6-31G(dagger)//QCISD/MG3
HF/cc-pVDZ//QCISD/MG3
HF/aug-cc-pVDZ//QCISD/MG3
B3LYP/6-31+G(d,p)//QCISD/MG3
HF/6-31+G(d,p)//QCISD/MG3
MPW1K/6-31+G(d,p)//MPW1K/6-31+G(d,p)
MPW1K/MG3//MPW1K/MG3
HF/MIDI!//HF/MIDI!
MPW1K/MG3S//MPW1K/6-31+G(d,p)
B3LYP/6-31+G(d,p)//B3LYP/6-31+G(d,p)
HF/6-31+G(d,p)//HF/6-31+G(d,p)
MPW1K/6-31G(d)//MPW1K/6-31G(d)
MPW1K/MIDIY+//MPW1K/MIDIY+
HF/6-31G(d)//HF/6-31G(d)
B97-1/6-31+G(d,p)//QCISD/MG3
HF/6-31B(d)//QCISD/MG3
HF/G3Large//QCISD/MG3
HF/G3XLarge//QCISD/MG3
B1B95/6-31+G(d,p)//QCISD/MG3
B1B95/6-31G(d)//QCISD/MG3
BB1K/6-31+G(d,p)//QCISD/MG3
BB1K/6-31G(d)//QCISD/MG3
B1B95/6-31B(d)//QCISD/MG3
B1B95/6-31+B(d,p)//QCISD/MG3
BB1K/6-31B(d)//QCISD/MG3
BB1K/6-31+B(d,p)//QCISD/MG3
B3LYP/6-31+B(d,p)//QCISD/MG3
B3LYP/6-31+G(d,p)//QCISD/MG3
B1B95/MG3S//QCISD/MG3
BB1K/MG3S//QCISD/MG3
VSXC/6-31+G(d,p)//QCISD/MG3
VSXC/MG3S//QCISD/MG3
B3LYP/MG3S//QCISD/MG3
PBE1PBE/6-31+G(d,p)//QCISD/MG3
PBE1PBE/MG3S//QCISD/MG3
MPW1B95/6-31+G(d,p)//QCISD/MG3
MPW1B95/MG3S//QCISD/MG3
B97-1/MG3S//QCISD/MG3
B97-2/6-31+G(d,p)//QCISD/MG3
B98/6-31G+(d,p)//QCISD/MG3
B98/MG3S//QCISD/MG3
X1B95/6-31G+(d,p)//QCISD/MG3
XB1K/6-31+G(d,p)//QCISD/MG3
X1B95/MG3S//QCISD/MG3
XB1K/MG3S//QCISD/MG3
X3LYP/6-31+G(d,p)//QCISD/MG3
MPWB1K/MG3S//QCISD/MG3
X3LYP/MG3S//QCISD/MG3
MPWB1K/6-31+G(d,p)//QCISD/MG3
mPW1PW91/MG3//QCISD/MG3

N5 Method

MP2/6-31G(d)//QCISD/MG3
MP2/6-31G(2df,p)//QCISD/MG3
MP2/MG3S//QCISD/MG3
MP2/MG3//QCISD/MG3
MP2/6-31+G(2df,p)//QCISD/MG3
MP2/6-31+G(d,p)//QCISD/MG3
MP2/6-31+G(2df,2p)//QCISD/MG3
MP2/6-31G(d,p)//QCISD/MG3
MP2/6-31+G(d,p)//QCISD/MG3
MP2/6-31+G(d,p)//QCISD/MG3
MP2/6-31+G(2df,p)//QCISD/MG3
MP2(full)/G3Large//QCISD/MG3
MP2/CBSB3//QCISD/MG3
MP2/6-31+G(dagger)//QCISD/MG3
MP2/6-31G(dagger)//QCISD/MG3
MP2/6-31G(d)//MP2/6-31G(d)
MP2/6-31+G(d,p)//MP2/6-31+G(d,p)
SAC/3/6-31+G(d,2p)//SAC/3/6-31+G(d,2p)
MP2/6-31B(d)//QCISD/MG3
MP2/6-31+G(d)//QCISD/MG3
MP2(full)/G3Large//QCISD/MG3
BSAC//QCISD/MG3
MC3MPW//QCISD/MG3
MC3BB//QCISD/MG3
MP2_DFT/MG3//QCISD/MG3

N6 Method

MP4SDQ/6-31G(d)//QCISD/MG3
MP4SDQ/6-31G(2df,p)//QCISD/MG3
QCISD/6-31G(d)//QCISD/MG3
MP3/6-31G(2df,p)//QCISD/MG3
QCISD/MG3//QCISD/MG3
CCD/6-31G(d)//QCISD/MG3
CCD/6-31+G(d)//QCISD/MG3
QCISD/6-31+G(d)//QCISD/MG3
MP4SDQ/6-31G(d,p)//QCISD/MG3
MP4SDQ/6-31+G(d,p)//QCISD/MG3
MP4SDQ/6-31+G(2df,p)//QCISD/MG3
MC-QCISD//QCISD/MG3
MP3/6-31+G(d)//QCISD/MG3
MP3/6-31G(d)//QCISD/MG3
MP4SDQ/CBSB4//QCISD/MG3
MC-QCISD/3//MC-QCISD/3
MC-QCISD/3//MPW1K/6-31+G(d,p)
MP4SDQ/6-31B(d)//QCISD/MG3
QCISD/6-31B(d)//QCISD/MG3
BMC-QCISD//QCISD/MG3
MP3/6-31B(d)//QCISD/MG3
CCSD/6-31B(d)//QCISD/MG3
BMC-CCSD//QCISD/MG3
MP4DQ/6-31B(d)//QCISD/MG3

N7 Method

MP4/6-31G(d)//QCISD/MG3
QCISD(T)/6-31G(d)//QCISD/MG3
CCSD(T)/cc-pVTZ//QCISD/MG3
CCSD(T)/aug-cc-pVTZ//QCISD/MG3
CBS-Q//QCISD/MG3
QCISD(T)/6-31G(d,p)//QCISD/MG3
QCISD(T)/6-31+G(d,p)//QCISD/MG3
QCISD(T)/6-31+G(2df,p)//QCISD/MG3
MCG3/3//QCISD/MG3
G3/3//QCISD/MG3
G3S//QCISD/MG3
MP4/6-31G(2df,p)//QCISD/MG3
MP4/6-31+G(d)//QCISD/MG3
QCISD(T)/6-31+G(dagger)//QCISD/MG3
CBS-Q//MP2/6-31G(d')
MCG3/3//MPW1K/6-31+G(d,p)
CBS-QB3//B3LYP/6-31G(d')
CBS-APNO//QCISD/6-311G(d,p)
CBS-4M//HF/3-21G(d)
G3SX(MP3)//B3LYP/6-31G(2df,p)
G3S//MP2(FULL)/6-31G(d)
QCISD(T)/6-31B(d)//QCISD/MG3
MP4/6-31B(d)//QCISD/MG3
MCG3/B///
T4(QCISD)/6-31B(d)///
T5(QCISD)/6-31B(d)///
G3SX//QCISD/MG3
G3SX(MP3)//QCISD/MG3