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FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
Sxxxxxx x 
XAx    x  
Bxxxxxx x 
BR  x     

PW86

  x x   
PW91x xxxx  
mPWx    x  
G96x xxxx  
PBExxxxxxx 
PBE96    x   
Ox  xxx  
TPSSx    x  
RevTPSSx  x    
BRxx       
PKZBx       
PBEhx       

LHF

 xx x   
OEP x      

CS1

  x     
CS2  x     

 

Correlation Functionals

Could be used with exchange functionals form table above  

 
FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
VWNxxxxxx x 
VWN5xxxxxx  
LYPxxxxxx x 
PLx       
P86xx xx   
PW91x xxxx  
PW92  x     
PZ81   x    
OP   xx  x 
B88  x x   
B95x x x   
PBE

x

xxxxxx 
TPSSxx xxx  
RevTPSSx  x    
KCISx       
BRCx       
PKZBx       

...

Exchange-Correlation Functionals 

 

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

BW

  x     
SOGGA  xxx   
SOGGA11x xxx   
M11Lx  x    
MN12Lx       
N12x       

THGFL

  x     

THGFCO

  x     

TH1

  x     

TH2

  x     

TH3

  x     

TH4

  x     

...

   
FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
B3LYPxx xxx x 
B3P86x  x    
B3PW91x  x    
B1LYPx    x  
B1B95x    x  
B97  xxxxx 
B98x  xx   
B971x       
B972x       
PBE1PBEx       
PBE0xx xxxx 
HSEH1PBE (HSE06)x       
PBEh1PBEx       
O3LYPx    x  

TPSSh

xx x x  
TPSS0     x  
BMKx  x    
M05x xxx   
M052Xx  xx   
M06x xxx   
M06L  xxx   
M06HFx xxx   
M062Xx xxx   
M08  xxx   
X3LYPx  x x  
BHandHx   x   
BHandHLYPx   xx  
APFDx       
HISSbPBEx       
M11x xx    
SOGGA11Xx  xx   
N12SXx       
MN12SXx       

...

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

Long range corrected functionals

...

 
FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
LC-wPBEx  xx   
CAM-B3LYPx  xxx x 
wB97XDx  x x  
wB97Xx  x xx 
wB97x  x x x 
LC-BLYPx  xxx  
LC-PBE0x   x   
LC-PBE    x   
BNL    x   
LC-wPBEh    x   
HSE03x   x   
HSE06x   x   

...