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FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
Sxxxx x   
XAx       
Bxxxx x   
BR  x     

PW86

  x     
PW91x xx x   
mPWx       
G96x xxx   
PBExxxxx   
Ox  xx   
TPSSx       
RevTPSSx  x    
BRxx       
PKZBx       
PBEhx       

LHF

 xx     
OEP x      

CS1

  x     
CS2  x     

...

  
FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
VWNxxxx x   
VWN5xxxx x   
LYPxxxx x   
PLx       
P86xx xx   
PW91x xxx   
PW92  x     
PZ81   x    
OP   x    
B88  x     
B95x x     
PBE

x

xxx    
TPSSxx x    
RevTPSSx  x    
KCISx       
BRCx       
PKZBx       

...

Exchange-Correlation Functionals 

 

FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
VSXCx       
HCTH/*x xx    
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 x   
B3P86x  x    
B3PW91x  x    
B1LYPx       
B1B95x       
B97  xx    
B98x  x    
B971x       
B972x       
PBE1PBEx       
PBE0 x x x   
HSEH1PBE (HSE06)x       
PBEh1PBEx       
O3LYPx       

TPSSh

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

...