National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
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 Def2TZVPP 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-pVDZ 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 2.143 1.934 2.156 2.277 2.473 2.381 2.372     2.472 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 6.872 3.720 3.913 3.931 3.917 4.496 4.475 5.314 3.805     4.109   4.190 5.163   5.075 4.421       4.444 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       3.614 3.578
B1B95 -0.454   2.950 3.138 3.103 3.103 3.581 3.547 3.547 3.069 3.550   3.270   2.911 3.248   3.591 3.546     3.540 3.591 3.547
B3LYP -0.586 3.030 2.976 3.194 3.156 3.156 3.712 3.661 3.661 3.121   3.682 3.364 3.316 2.942 3.344 3.510 3.720 3.679 3.674   3.677 3.720 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       3.720 3.679
B3PW91 -0.450 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       3.689 3.636
mPW1PW91 -0.475 3.108 3.041 3.230 3.184 3.184 3.634 3.604 3.604 3.139     3.341   2.998 3.310   3.651 3.588 3.581     3.651 3.589
M06-2X -0.431 3.105 3.065 3.240 3.212 3.212 3.666 3.659 3.659 3.180     3.393   2.989 3.374   3.638 3.639       3.638 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 3.265 2.910 3.292   3.702 3.655     3.653 3.704 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       3.704 3.657
PBE1PBE -0.531   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       3.631 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       3.627 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     3.616 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     3.735 3.665
B97D3 -0.471 2.967 2.902 3.100 3.057 3.057 3.619 3.559 3.559 3.020 3.584   3.275   2.864 3.249 3.409 3.640 3.589 3.583     3.641 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 Def2TZVPP 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-pVDZ 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 3.216 2.604 3.218 3.531 3.554 3.632 3.721     3.561 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     3.565 3.640
ROMP2 -1.681   -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         2.636   3.090           2.802   2.513 3.110             3.449 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       3.447 3.497
MP4   2.493     2.624       3.038       2.792   2.481 3.109   3.448 3.538       3.458 3.543
MP4=FULL   2.492     2.624       3.034           2.481 3.107   3.450 3.538       3.460 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       3.595 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       3.596 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       3.233 3.175
Configuration interaction CID   2.478 2.384 2.663 2.567     2.953                             3.298 3.308
CISD   2.477 2.381 2.662 2.561     2.952                             3.292 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 Def2TZVPP 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-pVDZ 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       3.390 3.418
QCISD(T)         2.614     3.027         2.780   2.468 3.083   3.433 3.506       3.442 3.510
QCISD(T)=FULL         2.613   3.104               2.468 3.081 3.419 3.433 3.505 3.604     3.443 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 2.686 2.610 2.610 3.061 3.003 3.003 2.917     2.770   2.477 3.054 3.362 3.387 3.427 3.522   3.425 3.390 3.430
CCSD         2.603         2.902     2.763   2.468 3.041 3.346 3.381 3.415 3.508     3.386 3.418
CCSD=FULL         2.602         2.903     2.760   2.468 3.038 3.343 3.381 3.413 3.505     3.386 3.415
CCSD(T)         2.614 2.614 3.103 3.026 3.026 2.931   3.467 2.780   2.468 3.084 3.421 3.431 3.506 3.606     3.440 3.510
CCSD(T)=FULL         2.614   2.842           2.776   2.468 3.082 3.420 3.431 3.504 3.605     3.440 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 Def2TZVPP 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-pVDZ daug-cc-pVTZ

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 2.472 2.380     2.283 2.170 2.352 2.241 1.879 1.830
density functional LSDA 4.444 4.422                
BLYP 3.614 3.578                
B1B95 3.591 3.547           3.177    
B3LYP 3.720 3.679     3.282 3.236 3.307 3.265 2.791 2.791
B3LYPultrafine 3.720 3.679           3.265 2.791  
B3PW91 3.689 3.636                
mPW1PW91 3.651 3.589                
M06-2X 3.638 3.639                
PBEPBE 3.704 3.657                
PBEPBEultrafine 3.704 3.657                
PBE1PBE 3.631 3.574                
HSEh1PBE 3.627 3.569                
TPSSh 3.616 3.569                
wB97X-D 3.735 3.665     3.315 3.276 3.360 3.324 2.917 2.934
B97D3 3.641 3.592                
Moller Plesset perturbation MP2 3.561 3.637     2.647 2.839 2.789 2.952 2.133 2.171
MP2=FULL 3.565 3.640                
ROMP2         1.828   1.699   1.371 0.950
MP3 3.449 3.504                
MP3=FULL 3.447 3.497                
MP4 3.458 3.543                
MP4=FULL 3.460 3.544                
B2PLYP 3.595 3.586                
B2PLYP=FULL 3.596 3.586                
B2PLYP=FULLultrafine 3.233 3.175                
Configuration interaction CID 3.298 3.308                
CISD 3.292 3.296                
Quadratic configuration interaction QCISD 3.390 3.418                
QCISD(T) 3.442 3.510                
QCISD(T)=FULL 3.443 3.509                
Coupled Cluster CCD 3.390 3.430                
CCSD 3.386 3.418                
CCSD=FULL 3.386 3.415                
CCSD(T) 3.440 3.510                
CCSD(T)=FULL 3.440 3.509                
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.