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FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
Sxxxxx   
XAx       
Bxxxxx   
BR  x     

PW86

  x  x   
PW91x xxx   
mPWx       
G96x xxx   
PBExxxxx   
PBE96    x   
Ox  xx   
TPSSx       
RevTPSSx  x    
BRxx       
PKZBx       
PBEhx       

LHF

 xx  x   
OEP x      

CS1

  x     
CS2  x     

...

   
FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
VWNxxxxx   
VWN5xxxxx   
LYPxxxxx   
PLx       
P86xx xx   
PW91x xxx   
PW92  x     
PZ81   x    
OP   xx   
B88  x  x   
B95x x  x   
PBE

x

xxxx   
TPSSxx xx   
RevTPSSx  x    
KCISx       
BRCx       
PKZBx       

...

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

BW

  x     
SOGGA  xx x   
SOGGA11x xx x   
M11Lx   x    
MN12Lx       
N12x       

THGFL

  x     

THGFCO

  x     

TH1

  x     

TH2

  x     

TH3

  x     

TH4

  x     

...

FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
B3LYPxx xx   
B3P86x  x    
B3PW91x  x    
B1LYPx       
B1B95x       
B97  xx x   
B98x  x x   
B971x       
B972x       
PBE1PBEx       
PBE0 x xx   
HSEH1PBE (HSE06)x       
PBEh1PBEx       
O3LYPx       

TPSSh

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

...

Long range corrected functionals

 

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


Methods of solvents or environment treatment  

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