National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for Cl (Chlorine atom)

Experimental Electron Affinity is 3.612724 ± 0.00003 eV
original data displayed. press to display differences
differences displayed. press to display original data

Electron Affinities in eV
Methods with predefined basis sets
semi-empirical AM1  
PM3  
PM6  
composite G1 3.571
G2MP2 3.619
G2 3.602
G3 3.609
G3B3 3.622
G3MP2 3.677
G4 3.583
CBS-Q 3.714

Electron Affinities in eV
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z aug-cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF -1.681 2.096 1.987 2.221 2.123 2.123 2.475 2.476 2.476 2.045   2.401 2.215 1.934 2.156 2.277 2.473 2.381 2.372     2.380
ROHF   2.100 2.088 2.225 2.225 2.225 2.577 2.579 2.579         2.042 2.308 2.437 2.590 2.538 2.532      
density functional LSDA 0.032 6.875 3.720 3.913 3.931 3.902 4.496 4.475 5.314 3.805     4.109 4.190 5.163   5.075 4.421       4.422
SVWN   3.732     3.864 3.864 4.437 4.407 4.407 3.836     4.109 3.644 4.097   4.444 4.421       4.422
BLYP -0.860 2.793 2.740 2.976 2.940 2.940 3.603 3.508 3.508 2.908     3.189 2.710 3.171   3.611 3.575       3.578
B1B95 -0.323 5.777 2.975 3.157 3.103 3.119 3.595 3.556 3.556 3.086 3.550   3.270 2.929 3.248   3.591 3.546     3.540 3.547
B3LYP -0.584 3.030 2.976 3.194 21.090 3.156 3.712 3.661 3.661 3.121   3.682 3.364 2.942 3.344 3.510 3.720 3.679 3.674   3.677 3.679
B3LYPultrafine   3.030 2.976 3.194 3.156 3.156 3.712 3.661 3.661 3.121 3.682 3.682 3.364 2.942 3.344   3.720 3.679       3.679
B3PW91 -0.448 3.139 3.075 3.264 3.222 3.222 3.676 3.658 3.658 3.179     3.390 3.033 3.362   3.689 3.636       3.636
mPW1PW91 -0.474 3.126 3.041 3.230 3.203 3.203 3.652 3.622 3.604 3.139     3.341 3.017 3.328   3.651 3.588 3.581     3.589
M06-2X -0.431 3.105 3.212 3.240 3.212 3.212 3.666 3.659 3.659 3.180     3.393 2.989 3.374   3.638 3.639       3.639
PBEPBE -0.628 3.008 2.943 3.160 3.119 3.119 3.692 3.612 3.612 3.079   3.649 3.318 2.910 3.292   3.702 3.655     3.653 3.657
PBEPBEultrafine   3.008     3.119 3.119 3.692 3.612       3.649 3.318 2.910 3.292   3.702 3.655       3.657
PBE1PBE -0.531 5.823 3.011 3.208 3.162 3.162 3.621 3.587 3.587 3.117     3.317 2.971 3.285   3.631 3.574       3.574
HSEh1PBE -0.539 3.068 3.002 3.196 3.150 3.150 3.614 3.586 3.586 3.105     3.313 2.960 3.282   3.627 3.569       3.569
TPSSh -0.563 3.056 2.987 3.188 3.141 3.141 3.603 3.579 3.579 3.095     3.314 2.948 3.283 3.416 3.615 3.567 3.560     3.569
wB97X-D -0.513 3.157 3.103 3.275 3.238 3.238 3.704 3.679 3.679 3.207     3.400 3.060 3.380 3.529 3.735 3.665 3.657     3.665
B97D3 -0.471 2.967 2.902 3.100 3.057 3.057 3.619 3.559 3.559 3.020     3.275 2.864 3.249 3.409 3.640 3.589 3.583     3.592
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z aug-cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 -1.681 2.479 2.528 2.659 2.712 2.712 3.185 3.133 3.133 3.071   3.594 2.899 2.604 3.218 3.531 3.554 3.632 3.721     3.637
MP2=FULL -1.681 2.482 2.531 2.660 2.715 2.715 3.187 3.131 3.131 3.078     2.899 2.607 3.220 3.536 3.558 3.635 3.726     3.640
ROMP2 -1.681 3.767 -0.955 1.536 -0.732 -0.732 -0.405 -0.586 -0.586 -1.927       -1.070 -2.169   -0.797     -2.190    
MP3         2.635   3.090           2.802 2.513 3.110             3.504
MP3=FULL   2.487 2.443 2.673 2.634 2.634 3.088 3.024 3.024 2.973     2.797 2.512 3.103   3.442 3.494       3.497
MP4   2.493     2.624       3.038       2.792 2.481 3.109   3.448 3.538       3.543
MP4=FULL   2.492     2.624       3.034         2.481 3.107   3.450 3.538       3.544
B2PLYP -0.991 2.796 2.765 2.964 2.946 2.946 3.465 3.413 3.413 3.035     3.136 2.765 3.221   3.591 3.583       3.586
B2PLYP=FULL -0.991 2.797 2.766 2.965 2.947 2.947 3.466 3.413 3.413 3.037     3.136 2.766 3.222   3.592 3.584       3.586
B2PLYP=FULLultrafine -0.991 2.668 2.601 2.817 2.764 2.764 3.228 3.203 3.203 2.716     2.922 2.560 2.890   3.233 3.175       3.175
Configuration interaction CID   2.478 2.384 2.663 2.567     2.953                           3.308
CISD   2.477 2.381 2.662 2.561     2.952                           3.296
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z aug-cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   2.496 2.417 2.685 2.603 2.603 3.070 3.001 3.001 2.900     2.764 2.468 3.039   3.384 3.415       3.418
QCISD(T)         2.614     3.027         2.780 2.468 3.082   3.433 3.506       3.510
QCISD(T)=FULL         2.613   3.104             2.468 3.081 3.419 3.433 3.505 3.604     3.509
QCISD(TQ)         2.612   3.100             2.468 3.079 3.413 3.429 3.496 3.594      
QCISD(TQ)=FULL         2.612   3.099             2.468 3.076 3.412 3.429 3.494 3.594      
Coupled Cluster CCD   2.497 2.420 2.685 2.609 2.609 3.061 3.002 3.003 2.917     2.770 2.477 3.054 3.362 3.387 3.427 3.522   3.425 3.430
CCSD         2.603         2.902     2.763 2.468 3.040 3.346 3.381 3.415 3.508     3.418
CCSD=FULL         2.602         2.903     2.760 2.468 3.038 3.343 3.381 3.413 3.505     3.415
CCSD(T)         2.614 2.614 3.103 3.026 3.026 2.931   3.467 2.780 2.468 3.083 3.421 3.431 3.506 3.606     3.510
CCSD(T)=FULL         2.614   2.842           2.776 2.468 3.082 3.420 3.431 3.504 3.605     3.509
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z aug-cc-pV(T+d)Z daug-cc-pVTZ

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 2.283 2.170 2.352 2.241 1.879 1.830
density functional B1B95       3.177    
B3LYP 3.282 3.236 3.307 3.265 2.791 2.791
B3LYPultrafine       3.265 2.791  
wB97X-D 3.315 3.276 3.360 3.324 2.917 2.934
Moller Plesset perturbation MP2 2.647 2.839 2.789 2.952 2.133 2.171
ROMP2 1.828   1.699   1.371 0.950
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.