National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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XVII.C.1. (III.D.6.)

Calculated Ionization Energy for AsH3 (Arsine)

Experimental Ionization Energy is 9.82 ± 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  
PM6  
composite G2 9.699
G3 9.800
G3B3 9.767
G3MP2 9.781
G4 9.792
CBS-Q 10.057
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 daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 6.478 8.516 8.570 8.747 8.629 8.555 8.551 8.591 8.526 8.526 8.509 8.520 8.536 8.508 8.505 8.530 8.506 8.506 8.524 8.506
density functional BLYP 7.727 9.402 9.614 9.692 9.678 9.619 9.654 9.718 9.670 9.594 9.672 9.658 9.605 9.664   9.666 9.665   9.669 9.668
B1B95 7.792 15.247 9.631 9.699 9.556 9.645 9.513 9.583 9.631 9.614 9.628 9.622 9.519 9.528   9.541 9.620   9.632 9.621
B3LYP 7.844 9.556 9.757 9.836 9.819 9.759 9.779 9.836 9.786 9.733 9.781 9.773 9.738 9.776 9.764 9.778 9.776 9.776 9.780 9.778
B3LYPultrafine   9.565     9.822 9.763 9.782 9.840   9.737 9.781 9.776 9.742 9.779   9.783 9.779   9.780 9.778
B3PW91 7.817 9.529 9.730 9.797 9.784 9.725 9.726 9.763 9.712 9.698 9.707 9.709 9.688 9.703   9.710 9.705   9.708 9.706
mPW1PW91 7.757 9.482 9.679 9.746 9.732 9.672 9.676 9.717 9.662 9.645 9.658 9.658 9.638 9.655   9.662 9.658   9.660 9.659
M06-2X 7.785 9.468 9.644 9.584 9.562 9.493 9.494 9.527 9.453 9.450 9.452 9.468 9.415 9.447   9.432 9.447   9.432 9.441
PBEPBE 7.752 9.456 9.677 9.728 9.732 9.672 9.692 9.742 9.688 9.641 9.692 9.679 9.645 9.682   9.688 9.685   9.691 9.688
PBEPBEultrafine   9.465     9.735 9.678 9.697 9.746   9.643 9.692 9.681 9.650 9.686   9.693 9.689   9.691 9.688
PBE1PBE 7.692 9.651 9.651 9.712 9.702 9.703 9.648 9.689 9.630 9.610 9.627 9.624 9.609 9.623   9.630 9.623   9.628 9.625
HSEh1PBE 7.695 9.465 9.672 9.737 9.727 9.669 9.674 9.715 9.659 9.639 9.656 9.655 9.635 9.655   9.657 9.655   9.655 9.657
TPSSh 7.799 9.498 9.670 9.787 9.754 9.698 9.696 9.736 9.681 9.667 9.676 9.669 9.664 9.667 9.667 9.680 9.671 9.668 9.678 9.672
wB97X-D 7.774 9.536 9.754 9.788 9.789 9.734 9.734 9.768 9.722 9.712 9.714 9.727 9.703 9.721 9.718 9.718 9.721 9.720 9.714 9.721
B97D3 7.728 9.466 9.649 9.766 9.736 9.680 9.694 9.748 9.699 9.639 9.689 9.686 9.663 9.685 9.680 9.700 9.684 9.680 9.697 9.684
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 daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 6.598 8.779 9.212 9.043 9.272 9.284 9.287 9.274 9.330 9.383 9.467 9.336 9.297 9.521   9.402 9.573 9.641 9.398 9.580
MP2=FULL 6.596 8.779 9.216 9.044 9.296 9.308 9.309 9.317 9.373 9.432 9.531 9.340 9.298 9.536 9.591 9.406 9.622 9.620 9.400 9.618
MP3         9.339   9.357                          
MP3=FULL         9.349   9.366                          
MP4   8.838     9.366                              
B2PLYP 7.370 9.255 9.529 9.524 9.588 9.550 9.562 9.598 9.577 9.566 9.619 9.572 9.540 9.633   9.602 9.651   9.600  
B2PLYP=FULL 7.370 9.252 9.530 9.524 9.595 9.558 9.568 9.612 9.591 9.582 9.639 9.572 9.540 9.638   9.604 9.664   9.601 9.664
B2PLYP=FULLultrafine 7.369 9.257 9.532 9.525 9.598 9.558 9.569 9.613 9.592 9.582 9.639 9.572 9.541 9.638   9.604 9.665   9.601 9.664
Configuration interaction CID   8.794 9.190 9.057 9.263     9.257     9.405   9.255 9.392         9.336 9.431
CISD   8.801 9.198 9.063 9.271     9.263     9.406   9.257 9.392         9.337 9.431
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 daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   8.842 9.283 9.105 9.351 9.354 9.354 9.349 9.400 9.454 9.529 9.386 9.357 9.550   9.462 9.594   9.459 9.599
QCISD(T)   8.842     9.368 9.376 9.377 9.375       9.420 9.383 9.610   9.505 9.662      
QCISD(T)=FULL         9.380   9.386       9.616   9.381 9.618 9.659 9.507 9.701   9.502 9.696
Coupled Cluster CCD   8.832 9.267 9.096 9.336 9.346 9.346 9.335 9.393 9.445 9.522 9.377 9.350 9.542   9.453 9.586   9.450 9.591
CCSD                 9.398 9.451   9.384       9.460 9.591      
CCSD=FULL         9.356         9.470 9.549 9.379 9.353 9.554   9.460 9.627      
CCSD(T)   8.842     9.367 9.376 9.377 9.374 9.430 9.495   9.419 9.383 9.609   9.504 9.661      
CCSD(T)=FULL         9.379           9.615 9.418 9.381 9.618   9.506 9.700      
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 daug-cc-pVDZ 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 8.571   8.627   8.645 8.691 8.580   8.511
ROHF             8.651    
density functional LSDA             10.434    
BLYP             9.729   9.659
B1B95             9.685   9.622
B3LYP 9.682   9.753   9.694 9.764 9.846   9.775
B3LYPultrafine             9.846   9.775
B3PW91             9.771   9.707
mPW1PW91             9.723   9.655
M06-2X             9.507   9.476
PBEPBE             9.746   9.681
PBEPBEultrafine             9.746   9.681
PBE1PBE             9.689   9.623
HSEh1PBE             9.721   9.655
TPSSh             9.730   9.665
wB97X-D 9.627   9.687   9.675 9.718 9.786   9.724
B97D3             9.753   9.679
Moller Plesset perturbation MP2 8.877   8.945   8.920 8.975 9.588   9.537
MP2=FULL             9.584   9.547
MP3             9.638    
MP3=FULL             9.630    
MP4             9.688    
MP4=FULL             9.682    
B2PLYP             9.702   9.638
B2PLYP=FULL             9.701   9.640
B2PLYP=FULLultrafine             9.701   9.640
Configuration interaction CID             9.458   9.383
CISD             9.459   9.383
Quadratic configuration interaction QCISD             9.615   9.564
QCISD(T)             9.675   9.624
QCISD(T)=FULL             9.668   9.626
Coupled Cluster CCD             9.607   9.555
CCSD             9.613   9.561
CCSD=FULL             9.604   9.561
CCSD(T)             9.670   9.623
CCSD(T)=FULL             9.667   9.626
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.