Table II.
Complete basis set limit extrapolations for valence correlation contributions to electron affinities (eV) [a].
Halkier et al. A+B/l3 |
Martin A+B/lC |
Feller A+B/Cl |
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________________________________________________ |
_____________________________________________________ |
_____________________________________________________ |
||||||||
TQ |
Q5 |
56 |
DTQ |
TQ5 |
Q56 |
DTQ |
TQ5 |
Q56 |
||
H |
1.07834 |
1.08189 |
1.08297 |
1.07745 |
1.08778 |
1.08458 |
1.07382 |
1.08188 |
1.08214 |
|
B |
0.52100 |
0.52406 |
0.52465 |
0.51709 |
0.52518 |
0.52465 |
0.51520 |
0.52323 |
0.52339 |
|
C |
0.70022 |
0.70042 |
0.70047 |
0.69644 |
0.69997 |
0.70009 |
0.69202 |
0.69721 |
0.69879 |
|
N |
--- |
--- |
--- |
--- |
--- |
--- |
--- |
--- |
--- |
|
O |
1.99387 |
1.99306 |
1.99391 |
2.03687 |
1.99034 |
1.99321 |
1.99095 |
1.97966 |
1.98747 |
|
F |
2.12556 |
2.11895 |
2.11864 |
2.20763 |
2.11058 |
2.11731 |
2.15322 |
2.10414 |
2.11207 |
|
Al |
0.40385 |
0.40219 |
--- |
0.39990 |
0.39885 |
--- |
0.39797 |
0.39997 |
--- |
|
Si |
0.46248 |
0.46046 |
--- |
0.45734 |
0.45672 |
--- |
0.45269 |
0.45675 |
--- |
|
P |
1.20355 |
1.19166 |
--- |
1.20887 |
1.17356 |
--- |
1.18412 |
1.17749 |
--- |
|
S |
1.19947 |
1.18400 |
--- |
1.24532 |
1.16889 |
--- |
1.21649 |
1.16716 |
--- |
|
Cl |
1.15231 |
1.13398 |
--- |
1.27950 |
1.11802 |
--- |
1.66795 |
1.11438 |
--- |
|
Mean. Sgn. Error [b] |
0.0042 |
-0.0008 |
0.0004 |
0.0328 |
-0.0068 |
0.0003 |
0.0546 |
-0.0096 |
-0.0029 |
|
Mean. Abs. Error [b] |
0.0063 |
0.0018 |
0.0011 |
0.0373 |
0.0078 |
0.0013 |
0.0653 |
0.0096 |
0.0029 |
|
No extrapolation |
A+B/(l+1/2)4+C/(l+1/2)6 [c] |
A + B exp[-(l-1)] + C exp[-(l-1)2] [d] |
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________________________________________________ |
_____________________________________________________ |
_____________________________________________________ |
||||||||
Q |
5 |
6 |
DTQ |
TQ5 |
Q56 |
DTQ |
TQ5 |
Q56 |
||
H |
1.07023 |
1.07592 |
1.07889 |
1.07731 |
1.08261 |
1.08305 |
1.07617 |
1.07925 |
1.08062 |
|
B |
0.51191 |
0.51784 |
0.52071 |
0.51873 |
0.52456 |
0.52448 |
0.51826 |
0.52131 |
0.52238 |
|
C |
0.68680 |
0.69344 |
0.69641 |
0.69749 |
0.69967 |
0.70002 |
0.69634 |
0.69731 |
0.69813 |
|
N |
--- |
--- |
--- |
--- |
--- |
--- |
--- |
--- |
--- |
|
O |
1.93908 |
1.96543 |
1.97743 |
2.00302 |
1.98945 |
1.99239 |
1.98349 |
1.98074 |
1.98441 |
|
F |
2.06733 |
2.09252 |
2.10353 |
2.14066 |
2.11313 |
2.11669 |
2.11597 |
2.10714 |
2.10993 |
|
Al |
0.39513 |
0.39857 |
--- |
0.40100 |
0.40108 |
--- |
0.40105 |
0.40057 |
--- |
|
Si |
0.44791 |
0.45404 |
--- |
0.45780 |
0.45888 |
--- |
0.45782 |
0.45759 |
--- |
|
P |
1.14764 |
1.16912 |
--- |
1.20637 |
1.18416 |
--- |
1.19121 |
1.18155 |
--- |
|
S |
1.13267 |
1.15772 |
--- |
1.21485 |
1.17461 |
--- |
1.18794 |
1.17221 |
--- |
|
Cl |
1.07448 |
1.10352 |
--- |
1.18290 |
1.12293 |
--- |
1.14227 |
1.12030 |
--- |
|
Mean. Sgn. Error [b] |
-0.0325 |
-0.0170 |
-0.0083 |
0.0102 |
-0.0047 |
-0.0004 |
-0.0028 |
-0.0080 |
-0.0046 |
|
Mean. Abs. Error [b] |
0.0325 |
0.0170 |
0.0083 |
0.0139 |
0.0047 |
0.0011 |
0.0044 |
0.0080 |
0.0046 |
a) Here only the aug-cc-pVnZ series was used.
b) Relative to Expt.-all contributions other than valence correlation (from Table I)
c) Originally proposed by J. M. L. Martin, Chem. Phys. Lett. 259, 669 (1996)
d) Originally proposed by K. A. Peterson, D. E. Woon, and T. H. Dunning, Jr., J. Chem. Phys. 100, 7410 (1994)