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FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
Sxxx x    
XAx       
Bxxx x    
BR  x     

PW86

  x     
PW91x x x    
mPWx       
G96x xx    
PBExxxx    
Ox   x    
TPSSx       
RevTPSSx   x    
BRxx       
PKZBx       
PBEhx       

LHF

 xx     
OEP x      

CS1

  x     
CS2  x     

...

PW91 
FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
VWNxxx x    
VWN5xxx x    
LYPxxx x    
PLx       
P86xx x    
PW91x xx    
PW92  x     
PZ81PW92   x    
OP   x    
B88  x     
B95x x     
PBE

x

xxx    
TPSSxx  x    
RevTPSSx   x    
KCISx       
BRCx       
PKZBx       

...

Exchange-Correlation Functionals 

 

 
FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
VSXCx       
HCTH/*x x x    
tHCTHx       
M06Lx x     
M08  x     
B97Dx       

BW

  x     
SOGGA  xx    
SOGGA11x xx    
M11Lx       
MN12Lx       
N12x       

THGFL

  x     

THGFCO

  x     

TH1

  x     

TH2

  x     

TH3

  x     

TH4

  x     

...

      
FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
B3LYPxx  x    
B3P86x   x    
B3PW91x   x    
B1LYPx       
B1B95x       
B97  xx    
B98x   x    
B971x       
B972x       
PBE1PBEx       
PBE0 x  x    
HSEH1PBE (HSE06)x       
PBEh1PBEx       
OLYPO3LYPx       

TPSSh

xx  x    
BMKx   x    
M05x xx    
M052Xx   x    
M06x xx    
M06L  xx    
M06HFx xx    
M062Xx xx    
M08  xx    
X3LYPx   x    
BHandHx       
BHandHLYPx       
APFDx       
HISSbPBEx       
M11x xx    
SOGGA11Xx   x    
N12SXx       
MN12SXx       

...

FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
APFDx       
B97Dxx  x    
B97D3x       
wB97xDx       
DFT-D2, DFT-D3 correcionxx  x    

Long range corrected functionals

FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
LC-wPBEx   x    
CAM-B3LYPx   x    
wB97XDx   x    
wB97Xx   x    
wB97x   x    
LC-BLYPx   x    


Methods of solvents or environment treatment  

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