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Calculated Ionization Energy for ClF (Chlorine monofluoride)

20 09 09 14 00
Experimental Ionization Energy is 12.66 ± 0.01 eV
Please note! These calculated ionizataion energies have the vibrational zero-point energy (zpe) included, but the zpe has NOT been scaled. Click on an entry for more details, including the ionization energy with a scaled zpe.
Original data displayed. Press to display differences.
Differences displayed. Press to display original data.

Ionization Energies in eV
Methods with predefined basis sets
semi-empirical PM3  
composite G2 12.652
G3 12.667
G3B3 12.687
G3MP2 12.643
G4 12.678
CBS-Q 12.660

Ionization Energies 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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF 11.457 11.387 12.008 11.078 11.878 11.878 12.009 12.034 12.034 11.675 11.754 11.998 12.041 11.754 11.725 12.004 11.771 11.734 11.717 11.761
ROHF   12.400 12.144 12.575 12.021 12.021 12.151 12.176 12.176   11.940 12.143 12.183 11.939 11.915 12.155 11.957 11.924    
density functional LSDA 11.089 9.116 12.727 13.284 12.842 12.842 13.155 13.125 13.125 12.762     12.966 13.001   13.156        
BLYP 10.410 12.136 11.955 12.492 12.094 12.094 12.452 12.387 12.387 12.010 12.330 12.437 12.199 12.258   12.441 12.345      
B1B95 11.131 9.168 12.371 12.932 12.341 12.393 12.640 12.621 12.621 12.282   12.652 12.530 12.385   12.573 12.434      
B3LYP 11.069 12.669 12.426 12.992 12.489 12.489 12.775 12.743 12.743 12.375 12.619 12.767 12.611 12.576 12.585 12.766 12.638 12.611 12.546  
B3LYPultrafine   12.669     12.488 12.488 12.774 12.741   12.373 12.619 12.765 12.610 12.574   12.765 12.636      
B3PW91 11.168 12.735 12.477 13.021 12.495 12.495 12.733 12.720 12.720 12.374 12.567 12.728 12.637 12.542   12.731 12.586      
mPW1PW91 11.239 12.736 12.493 13.049 12.467 12.467 12.703 12.689 12.717 12.367 12.553 12.719 12.609 12.498   12.726 12.572      
M06-2X 11.514 13.016 12.722 13.286 12.689 12.689 12.903 12.921 12.921 12.559   12.918 12.807 12.751   12.876 12.788      
PBEPBE 10.561 12.284 12.085 12.616 12.187 12.187 12.502 12.452 12.452 12.100 12.370 12.487 12.310 12.309   12.496 12.386      
PBEPBEultrafine   12.284     12.186 12.186 12.501 12.450   12.098 12.370 12.485 12.309 12.307   12.495 12.384      
PBE1PBE 11.153 12.442 12.442 13.008 12.452 12.452 12.689 12.674 12.674 12.325 12.514 12.680 12.594 12.484   12.684 12.534      
HSEh1PBE 11.144 12.709 12.437 12.999 12.448 12.448 12.688 12.674 12.674 12.321 12.515 12.683 12.588 12.486   12.681 12.534      
TPSSh 10.904 12.557 12.318 12.850 12.357 12.357 12.609 12.594 12.594 12.247 12.457 12.606 12.488 12.424 12.422 12.594 12.476 12.448    
wB97X-D 11.245 12.832 12.555 13.091 12.534 12.534 12.762 12.749 12.749 12.401 12.583 12.741 12.762 12.553 12.550 12.770 12.589 12.568    
B97D3 10.838 12.369 12.164 12.661 12.222 12.222 12.509 12.472 12.472 12.128 12.368 12.495 12.349 12.319 12.334 12.504 12.384 12.366    
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 10.352 12.650 12.278 13.075 12.286 12.286 12.521 12.476 12.476 12.419 12.621 12.542 12.497 12.577 12.699 12.716 12.695 12.750    
MP2=FULL 10.940 12.651 12.279 13.075 12.280 12.280 12.514 12.473 12.473 12.411 12.625 12.539 12.498 12.576 12.702 12.712 12.688 12.751 12.551  
MP3         12.335   12.335       12.660 12.550 12.542 12.631            
MP3=FULL   12.705 12.329 13.078 12.324 12.324 12.518 12.494 12.494 12.485 12.647 12.543 12.538 12.620   12.728 12.714      
MP4   12.603     12.190       12.377   12.580 12.435 12.390 12.517   12.642 12.653      
MP4=FULL   12.601     12.180       12.370   12.572   12.387 12.509   12.635 12.640      
B2PLYP 10.777 12.510 12.285 12.844 12.339 12.339 12.607 12.564 12.564 12.308 12.535 12.601 12.488 12.484   12.666 12.568      
B2PLYP=FULL 10.777 12.510 12.285 12.844 12.338 12.338 12.605 12.563 12.563 12.306 12.536 12.600 12.488 12.484   12.665 12.566      
B2PLYP=FULLultrafine 10.774 12.510 12.284 12.844   12.337 12.604 12.562 12.562 12.305 12.535 12.599       12.664        
Configuration interaction CID   12.661 12.264 13.010 12.238     12.401     12.448   12.433 12.432            
CISD   12.412 12.165 12.681 12.169     12.344     12.406   12.365 12.385            
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   12.110 12.014 12.369 12.105 12.105 12.332 12.297 12.297 12.289 12.488 12.353 12.300 12.441   12.530 12.549      
QCISD(T)         12.138     12.305     12.516 12.361 12.313 12.455   12.564 12.583      
QCISD(T)=FULL         12.129   12.360       12.510   12.310 12.449 12.594 12.558 12.572 12.644    
Coupled Cluster CCD   12.709 12.314 13.075 12.311 12.311 12.512 12.483 12.483 12.462 12.625 12.531 12.516 12.596   12.705 12.694      
CCSD         12.184 12.184 12.404 12.364 12.364 12.350 12.534 12.419 12.379 12.493 12.617 12.597 12.598 12.659    
CCSD=FULL         12.175         12.336 12.526 12.413 12.377 12.486 12.612 12.591 12.586 12.652    
CCSD(T)         12.151 12.151 12.381 12.328 12.328 12.333 12.535 12.382 12.334 12.476 12.619 12.582 12.603 12.670    
CCSD(T)=FULL         189.104           12.528 12.376 12.332 12.469 12.614 12.576 12.591 12.663    
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 10.996 12.046 10.955 11.961 11.130 10.941     11.726
ROHF                 11.914
density functional BLYP                 12.275
B1B95                 12.460
B3LYP 13.235 12.691 13.144 12.634 13.359 13.193     12.577
B3LYPultrafine                 12.577
B3PW91                 12.533
mPW1PW91                 12.516
M06-2X                 12.713
PBEPBE                 12.321
PBEPBEultrafine                 12.321
PBE1PBE                 12.477
HSEh1PBE                 12.480
TPSSh                 12.422
wB97X-D 13.252 12.661 13.164 12.606 13.463 13.323     12.540
B97D3                 12.322
Moller Plesset perturbation MP2 13.402 12.569 13.310 12.534 13.526 13.323     12.577
MP2=FULL                 12.588
MP3                 12.624
MP3=FULL                 12.616
MP4                 12.522
MP4=FULL                 12.521
B2PLYP                 12.487
B2PLYP=FULL                 12.490
B2PLYP=FULLultrafine                 12.489
Configuration interaction CID                 12.418
CISD                 12.373
Quadratic configuration interaction QCISD                 12.443
QCISD(T)                 12.460
QCISD(T)=FULL                 12.460
Coupled Cluster CCD                 12.589
CCSD                 12.491
CCSD=FULL                 12.490
CCSD(T)                 12.480
CCSD(T)=FULL                 12.479
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.