xdm.param

# quantum espresso, new version
functional       a1    a2(ang)  MAPD nset
b86bpbe (PAW)  0.6512  1.4633   11.8  49
pw86pbe (PAW)  0.6836  1.5045   11.7  49
blyp    (PAW)  0.4502  1.6210   14.8  49
pbe     (PAW)  0.3275  2.7673   14.4  49
b86bpbe (NC)   0.7609  1.1448   12.8  49
pw86pbe (NC)   0.7659  1.2617   12.9  49
blyp    (NC)   0.5927  1.1819   12.0  49
pbe     (NC)   0.4238  2.4841   15.5  49

# quantum espresso, new version, hybrids
functional           a1    a2(ang)  MAPD nset
hse         (PAW)  0.0000  4.9281    9.2  49 (*)
pbe0        (PAW)  0.0000  4.8431    7.6  49 (*)
b3lyp       (PAW)  0.5418  2.1970    8.1  49
b86bpbe 10% (PAW)  0.6603  2.2813   10.6  49
b86bpbe 20% (PAW)  0.6804  2.2445    9.2  49
b86bpbe 30% (PAW)  0.6962  2.2282    8.3  49
b86bpbe 40% (PAW)  0.7085  2.2291    7.8  49
b86bpbe 50% (PAW)  0.7180  2.2449    7.8  49
blyp 10%    (PAW)  0.6325  1.8408    9.2  49
blyp 20%    (PAW)  0.5078  2.3773    8.5  49
blyp 30%    (PAW)  0.3275  3.1118    8.2  49
blyp 40%    (PAW)  0.0436  4.2079    8.7  49
bhahlyp     (PAW)  0.0000  4.5645    9.6  49 (*)
b3lyp       (NC)   0.1843  3.3700    9.4  49
pbe0        (NC)   0.0000  5.1197   10.4  49 (*)
hse         (NC)   0.0000  5.0824   11.3  49 (*)
b86bpbe 10% (NC)   0.7654  1.9891   11.6  49
b86bpbe 20% (NC)   0.8585  1.7492   10.7  49
b86bpbe 30% (NC)   0.9721  1.4561   10.2  49
b86bpbe 40% (NC)   1.1037  1.1196   10.0  49
b86bpbe 50% (NC)   1.2519  0.7462   10.1  49 
blyp 10%    (NC)   0.1960  3.2490   10.1  49
blyp 20%    (NC)   0.1152  3.6657    9.8  49
blyp 30%    (NC)   0.0000  4.2221    9.7  49 (*)
blyp 40%    (NC)   0.0000  4.4474    9.9  49 (*)
bhahlyp     (NC)   0.0000  4.7320   11.0  49 (*)
(*) fixed a1=0 in the parametrization.

# quantum espresso, old version (<= 4.3.2)
functional      a1   a2 (ang) MAPD nset
pw86pbe      0.2863  2.7707   13.4  49
b86bpbe,atpw 0.2294  2.8024   12.2  49
b86bpbe,pslb 0.6082  1.5834   12.0  49
pbe          0.0000  3.8036   14.6  49 (*)
blyp,pslb    0.4615  1.5830   15.2  49
blyp,atpw    0.2344  2.3118   14.8  49
revpbe       0.3454  1.9225   14.9  49     (old)
pbesol       0.0000  4.1503   18.9  49 (*) (old)
(*) fixed a1=0 in the parametrization.

# vasp, using critic2
functional      a1   a2 (ang) MAPD nset
b3lyp        0.0371  4.2327   21.1  49
pbe          0.8863  1.3347   18.7  49
hse03        0.0853  3.5159   12.6  46
hse06        0.8885  1.3358   18.8  49

# DFTBA
functional      a1     a2(ang)  MAPD nset
default g09   1.1968  -0.2195   18.6  34 # default prm g09

# PM6 (0.0 exchange)
functional      a1     a2(ang)  MAPD nset
default g09   0.0000   5.8343   20.0  11 # only stacks

# gaussian basis set, aug-cc-pvtz
functional      a1     a2(ang)  MAPD nset
hf            0.3698   2.1961   14.3  49
pw86pbe       0.7564   1.4545   11.1  65
pw86lda       0.7266   1.1188   12.6  49
pw86hahlda    0.2661   2.6661   11.7  49
b3lyp         0.6356   1.5119    6.4  49
b3pw91        0.6002   1.4043   13.1  49
b3p86         1.0400   0.3741   12.4  49
pbe0          0.4186   2.6791   10.4  49
camb3lyp      0.3248   2.8607    9.3  65
b97-1         0.1998   3.5367   12.3  49
bhalfandhalf  0.5610   1.9894    9.8  65
blyp          0.7647   0.8457    9.4  49
pbe           0.4492   2.5517   14.2  49
lcwpbe        1.0149   0.6755    7.3  49
lcwpbe(w=0.2) 0.6897   1.6455    7.6  49
lcwpbe(w=0.2) 0.3397   2.7057    8.7  65
tpss          0.6612   1.5111   10.8  49
b97d (-d)     0.6484   1.1589   12.9  49
hse06         0.3691   2.8793   11.6  49
pw86hse       0.7201   1.5033   10.3  49
olyp          0.6170   0.8653   14.1  49
bpbe          0.5023   1.3961   20.4  49
bp86          0.8538   0.6415   16.9  49

# gaussian basis set, aug-cc-pvdz
functional      a1     a2(ang)  MAPD nset
pw86pbe       0.6736   1.9327   16.8  49
b3lyp         0.6224   1.7068   10.4  49
pbe0          0.1389   3.8310   14.2  49
camb3lyp      0.1849   3.5140   13.6  49
b97-1         0.0000   4.4443   17.4  49 (*)
bhalfandhalf  0.1247   3.5725   10.1  49
blyp          0.9742   0.3427   11.0  49
pbe           0.2061   3.5486   19.3  49
lcwpbe        1.1800   0.4179    8.3  49
(*) fixed a1 or a2 parameter in the optimization.

# gaussian basis set, aug-cc-pvtz(spd)
functional      a1     a2(ang)  MAPD nset
lcwpbe        0.9045   1.0230    7.4  49
lcwpbe(tc,w4) 1.0179   0.7193    6.8  40 (no chlorine, sulphur)
b3lyp(tc)     0.4963   1.9437    3.9  40

# gaussian basis set, pc2-erin1
functional      a1     a2(ang)  MAPD nset
hf            0.3882   2.1477  13.2  49
lcwpbe(tc,w4) 0.6416   1.7880   7.8  49
lcwpbe        0.5922   1.9441   6.5  49
lcwpbe(w2)    0.3906   2.5603   9.1  49
b3lyp         0.5166   1.8829   7.9  49
blyp          0.7065   1.0273  11.7  49
pbe           0.2280   3.2444  16.8  49
pbe0          0.1980   3.3552  12.2  49
pw86pbe       0.5709   2.0560  13.5  49
bhalfandhalf  0.1797   3.2063   9.3  49

# gaussian basis set, maug-cc-pVTZ
functional      a1     a2(ang)  MAPD nset
pbe           0.4880   2.4278  14.6  49

# gaussian basis set, cc-pVTZ(seg.opt.)
functional      a1     a2(ang)  MAPD nset
pbe           0.0000   4.1320   26.0  49
lc-wpbe       0.0000   3.9573   11.9  49

# gaussian basis set, TZV
functional      a1     a2(ang)  MAPD nset
pbe           0.0000   4.0583   29.3  49

# gaussian basis set, TZVP
functional      a1     a2(ang)  MAPD nset
pbe           0.0000   4.0222   20.9  49

# gaussian basis set, def2-TZVP
functional      a1     a2(ang)  MAPD nset
pbe           0.0000   4.0314   19.7  49

# gaussian basis set, 6-311+g(2d,2p)
functional      a1     a2(ang)  MAPD nset
blyp          0.6988   1.0776   10.8  49
b3lyp         0.4376   2.1607    8.1  49
bhahlyp       0.0112   3.7782   10.6  49
lc-wpbe       0.5313   2.2665    8.1  49

# gaussian basis set, 6-311++g**
functional      a1     a2(ang)  MAPD nset
pw86pbe       0.4338   2.5715   14.7  49
b3lyp         0.3551   2.4463   10.0  49

# gaussian basis set, 6-31++g(2d,p)
b3lyp         0.3763   2.4032    9.4  49

# gaussian basis set, 6-31++g**
functional      a1     a2(ang)  MAPD nset
pw86pbe       0.7554   1.6010   16.9  49
b3lyp         0.3834   2.3730   11.3  49

# gaussian basis set, 6-31+G**
functional      a1     a2(ang)  MAPD nset
pw86pbe       0.6935   1.7519   16.6  49
b3lyp         0.4306   2.2076   11.2  49
pbe0          0.1163   3.7191   14.3  49
camb3lyp      0.2365   3.2081   12.8  49
b97-1         0.0429   4.1090   15.8  49
bhalfandhalf  0.1432   3.3705   11.8  49
blyp          0.5653   1.5460   14.9  49
pbe           0.2746   3.1857   17.8  49
lcwpbe        0.8934   1.1466   10.1  49

# gaussian basis set, 6-31+G*
functional      a1     a2(ang)  MAPD nset
pw86pbe       0.6336   1.9148   16.9  49
b3lyp         0.4515   2.1357   11.4  49
pbe0          0.0845   3.7940   14.5  49
camb3lyp      0.2315   3.2123   13.3  49
b97-1         0.0118   4.1784   16.3  49
bhalfandhalf  0.1483   3.3435   12.2  49
blyp          0.5942   1.4555   15.3  49
pbe           0.2445   3.2596   18.6  49
lcwpbe        0.8134   1.3736   10.0  49

# gaussian basis set, 6-31G* for stacks
functional      a1    a2 (ang)  MAPD nset
pw86pbe       0.0255   3.8471    8.7  12
b3lyp         0.3795   2.4516    5.3  12
pbe0          0.2817   3.1852    4.2  12
camb3lyp      0.5549   2.3185    5.0  12
b97-1         0.6134   2.2096    7.0  12
bhalfandhalf  1.2730   -0.1701   8.8  12
blyp          0.0090   3.4136   11.6  12
pbe           0.0073   3.9745    9.0  12
lcwpbe(g09)   0.6611   1.9747    3.3  12
lcwpbe(tc,w4) 0.5668   2.2866    2.9  12

# gaussian basis set, 6-31+G**, hybrids sequence
functional %HF      a1     a2  MAD  MAPD
blyp        00  0.5680 1.5414 0.45 14.76
blyp 	    01  0.5191 1.7735 0.38 12.25
blyp        02  0.4520 2.0733 0.34 10.33
blyp        03  0.3611 2.4581 0.35 9.645
blyp        04  0.2441 2.9367 0.40 10.38
blyp        05  0.0998 3.5173 0.47 11.91
blyp        06 -0.0722 4.2039 0.56 13.85
blyp        07 -0.2856 5.0481 0.67 16.10
blyp        08 -0.5635 6.1310 0.80 18.66
blyp        09 -0.9419 7.5811 0.94 21.61
blyp        10 -1.4633 9.5586 1.10 25.10
pbe         00  0.2724 3.1925 0.59 17.67
pbe         01  0.1968 3.4394 0.55 15.84
pbe         02  0.1272 3.6753 0.52 14.70
pbe         03  0.0691 3.8822 0.51 13.78
pbe         04  0.0267 4.0466 0.52 13.77
pbe         05  0.0029 4.1621 0.55 14.09
pbe         06 -0.0000 4.2184 0.59 14.71
pbe         07  0.0147 4.2288 0.64 15.53
pbe         08  0.0369 4.2243 0.71 16.50
pbe         09  0.0491 4.2605 0.79 17.75
pbe         10  0.0268 4.4158 0.88 19.12
pw86        00  0.6883 1.7646 0.52 16.45
pw86        01  0.6278 1.9701 0.48 15.03
pw86        02  0.5801 2.1449 0.46 14.00
pw86        03  0.5460 2.2854 0.47 13.53
pw86        04  0.5234 2.3980 0.49 13.65
pw86        05  0.5077 2.4990 0.52 13.94
pw86        06  0.4894 2.6158 0.57 14.62
pw86        07  0.4591 2.7806 0.63 15.50
pw86        08  0.4009 3.0432 0.71 16.56
pw86        09  0.2838 3.5024 0.79 17.74
pw86        10  0.0269 4.4155 0.88 19.12

# gaussian basis set, aug-cc-pVTZ, hybrids sequence
functional %HF      a1     a2  MAD  MAPD 
blyp        00  0.7557 0.8734 0.28  9.22 
blyp        01  0.7004 1.1398 0.23  6.99 
blyp        02  0.6205 1.4885 0.21  5.70 
blyp        03  0.5108 1.9379 0.21  5.48 
blyp        04  0.3825 2.4548 0.25  6.13 
blyp        05  0.2460 3.0104 0.31  7.52 
blyp        06  0.1011 3.6060 0.40  9.45 
blyp        07 -0.0709 4.3069 0.51 11.89 
blyp        08 -0.2939 5.1940 0.64 14.60 
blyp        09 -0.6016 6.3837 0.77 17.46 
blyp        10 -1.0242 7.9897 0.92 20.54 
pw86        00  0.8674 1.1425 0.39 11.67 
pw86        01  0.8399 1.2449 0.34 10.06 
pw86        02  0.8269 1.3121 0.33  9.42 
pw86        03  0.8251 1.3485 0.33  9.10 
pw86        04  0.8334 1.3574 0.34  9.01 
pw86        05  0.8511 1.3427 0.38  9.62 
pw86        06  0.8742 1.3140 0.42 10.54 
pw86        07  0.9035 1.2711 0.48 11.66 
pw86        08  0.9372 1.2193 0.55 12.98 
pw86        09  0.9744 1.1610 0.63 14.46 
pw86        10  1.0147 1.0987 0.71 16.00 
pbe         00  0.4468 2.5618 0.48 14.11 
pbe         01  0.4172 2.6640 0.43 12.08 
pbe         02  0.4044 2.7189 0.40 11.03 
pbe         03  0.4114 2.7162 0.39 10.33 
pbe         04  0.4420 2.6438 0.39 10.11 
pbe         05  0.4963 2.5028 0.42 10.30 
pbe         06  0.5732 2.2949 0.45 10.85 
pbe         07  0.6703 2.0297 0.50 11.77 
pbe         08  0.7810 1.7273 0.56 12.94 
pbe         09  0.8969 1.4131 0.63 14.44 
pbe         10  1.0148 1.0985 0.71 16.00 
tpss        00  0.6464 1.5545 0.36 10.67 
tpss        01  0.5679 1.8427 0.33  9.53 
tpss        02  0.5113 2.0679 0.31  8.89 
tpss        03  0.4816 2.2130 0.30  8.35 
tpss        04  0.4801 2.2745 0.31  8.26 
tpss        05  0.5072 2.2526 0.33  8.72 
tpss        06  0.5598 2.1546 0.38  9.49 
tpss        07  0.6357 1.9903 0.43 10.58 
tpss        08  0.7313 1.7699 0.50 12.04 
tpss        09  0.8413 1.5107 0.58 13.67 
tpss        10  0.9635 1.2214 0.66 15.43 

# gaussian basis set, aug-cc-pVTZ, w sequence for rs-functionals
functional   w     a1     a2  MAD  MAPD 
lcwpbe     0.1 0.5569 2.1947 0.42 11.86 
lcwpbe     0.2 0.6897 1.6454 0.27  7.59 
lcwpbe     0.3 0.8664 1.0826 0.24  7.14 
lcwpbe     0.4 1.0303 0.6364 0.25  7.49 
lcwpbe     0.5 1.1159 0.4522 0.24  7.92 
lcwpbe     0.6 1.1376 0.4572 0.30  9.38 
lcwpbe     0.7 1.1264 0.5473 0.39 10.91 
lcwpbe     0.8 1.1030 0.6585 0.48 12.27 
lcwpbe     0.9 1.0673 0.7942 0.54 13.29 
lcwpbe     1.0 1.0228 0.9497 0.59 13.98 

# gaussian basis set, pc-2-spd, hybrids sequence
functional %HF      a1     a2  MAD  MAPD 
pbe         00  0.2245 3.2572 0.57 16.73 
pbe         01  0.2046 3.3232 0.51 14.37 
pbe         02  0.1862 3.3897 0.47 12.79 
pbe         03  0.1730 3.4431 0.45 12.00 
pbe         04  0.1674 3.4761 0.45 11.58 
pbe         05  0.1714 3.4833 0.46 11.62 
pbe         06  0.1892 3.4495 0.49 11.92 
pbe         07  0.2238 3.3675 0.54 12.60 
pbe         08  0.2787 3.2255 0.59 13.36 
pbe         09  0.3557 3.0186 0.64 14.43 
pbe         10  0.4527 2.7539 0.72 15.84 
blyp        00  0.7039 1.0398 0.35 11.52 
blyp        01  0.6327 1.3526 0.28  8.80 
blyp        02  0.5376 1.7486 0.25  7.16 
blyp        03  0.4207 2.2201 0.26  7.18 
blyp        04  0.2910 2.7400 0.30  7.99 
blyp        05  0.1537 3.2963 0.37  9.23 
blyp        06  0.0082 3.8919 0.45 10.88 
blyp        07 -0.1587 4.5746 0.56 13.05 
blyp        08 -0.3642 5.4025 0.68 15.58 
blyp        09 -0.6287 6.4498 0.81 18.35 
blyp        10 -0.9763 7.8063 0.96 21.33 
pw86        00  0.5700 2.0539 0.45 13.43
pw86        01  0.5415 2.1574 0.39 11.53
pw86        02  0.5156 2.2583 0.37 10.78
pw86        03  0.4947 2.3475 0.36 10.24
pw86        04  0.4788 2.4250 0.37 10.09
pw86        05  0.4683 2.4904 0.40 10.46
pw86        06  0.4620 2.5451 0.45 11.18 
pw86        07  0.4593 2.5931 0.51 12.14
pw86        08  0.4584 2.6390 0.57 13.19
pw86        09  0.4567 2.6906 0.64 14.44
pw86        10  0.4525 2.7544 0.72 15.84

# gaussian basis set, pc-2-spd, w sequence for rs-functionals
functional   w     a1     a2   MAD  MAPD 
lcwpbe      0.0 0.2139 3.3557 0.59 16.81
lcwpbe      0.1 0.2727 3.0786 0.51 14.32 
lcwpbe      0.2 0.3906 2.5603 0.33  9.13 
lcwpbe      0.3 0.5036 2.1792 0.25  6.72 
lcwpbe      0.4 0.5866 1.9676 0.24  6.65 
lcwpbe      0.5 0.6275 1.9055 0.23  7.01 
lcwpbe      0.6 0.6392 1.9268 0.27  8.31 
lcwpbe      0.7 0.6206 2.0272 0.37  9.99 
lcwpbe      0.8 0.5919 2.1458 0.45 11.43 
lcwpbe      0.9 0.5525 2.2871 0.51 12.51 
lcwpbe      1.0 0.5018 2.4580 0.56 13.30