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XVII.C.1.

Calculated Ionization Energy for Ne (Neon atom)

Experimental Ionization Energy is 21.56454 ± 0.00001 eV
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 PM6  
composite G1 21.601
G2MP2 21.611
G2 21.612
G3 21.579
G3B3 21.592
G3MP2 21.632
G4 21.560

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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 14.777 19.277 19.277 19.735 19.666 19.666 19.891 19.750 19.750 19.507 19.741 19.741 19.722 19.668 19.673 19.661 19.850 19.693 19.662
density functional LSDA 16.503 21.440 21.440 22.280 22.253 22.253 22.853 22.606 22.606 22.141 22.810 22.810 22.732 22.285 22.644 22.701 22.818 22.762 22.739
SVWN 16.503 21.441 21.441 22.280 22.253 22.253 22.853 22.606 22.606 22.142 22.810 22.810 22.732 22.285 22.644 22.701 22.818 22.762 22.739
BLYP 15.546 20.262 20.262 21.120 21.098 21.098 21.782 21.446 21.446 20.979 21.720 21.720 21.654 21.133 21.528 21.615 21.746 21.688 21.673
B1B95 16.128 20.564 20.564 21.233 21.207 21.207 21.697 21.433 21.433 21.079 21.626 21.590 21.532 21.232 21.443 21.495 21.638 21.530 21.520
B3LYP 15.910 20.552 20.552 21.316 21.290 21.290 21.843 21.574 21.573 21.165 21.768 21.768 21.715 21.319 21.617 21.676 21.810 21.731 21.713
B3LYPultrafine 15.910 20.552 20.552 21.314 21.290 21.290 21.843 21.573 21.573 21.165 21.768 21.768 21.715 21.318 21.615 21.676 21.810 21.731 21.713
B3PW91 16.014 20.659 20.659 21.324 21.295 21.295 21.758 21.531 21.530 21.160 21.668 21.668 21.612 21.315 21.536 21.572 21.727 21.623 21.600
mPW1PW91 15.985 20.569 20.591 21.231 21.182 21.182 21.642 21.401 21.418 21.063 21.556 21.556 21.508 21.201 21.408 21.466 21.628 21.514 21.497
M06-2X 16.090 20.682 20.682 21.224 21.199 21.199 21.615 21.472 21.472 21.081 21.582 21.582 21.509 21.218 21.543 21.481 21.589 21.604 21.495
PBEPBE 15.704 20.409 20.409 21.195 21.171 21.171 21.780 21.468 21.468 21.044 21.705 21.705 21.650 21.202 21.534 21.608 21.749 21.679 21.662
PBEPBEultrafine 15.704 20.409 20.412 21.195 21.171 21.171 2.223 21.468 21.468 21.044 21.705 21.705 21.650 21.202 21.534 21.608 21.749 21.679 21.662
PBE1PBE 15.881 20.500 20.500 21.167 21.136 21.136 21.600 21.358 21.358 21.000 21.505 21.505 21.464 21.159 21.379 21.421 21.570 21.473 21.452
HSEh1PBE 15.869 20.508 20.508 21.163 21.133 21.133 21.600 21.357 21.357 20.997 21.502 21.502 21.471 21.150 21.382 21.428 21.563 21.475 21.457
TPSSh         21.066   21.554               21.340        
Moller Plesset perturbation MP2 14.777 20.176 20.176 20.965 21.134 21.134 21.530 21.251 21.251 21.173 21.670 21.670 21.332 21.074 21.510 21.675 21.611 21.664 21.735
MP2=FULL 14.777 20.178 20.178 20.967 21.137 21.137 21.533 21.261 21.261 21.179 21.682 21.682 21.340 21.078 21.522 21.692 21.615 21.676 21.751
MP3   20.079 20.079 20.835 20.968 20.968 21.317 21.019 21.019 20.992 21.392 21.392 21.067 20.890 21.246 21.401 21.383 21.380 21.449
MP3=FULL         20.970   21.319                        
MP4   20.093 20.093 20.866 21.001 21.001 21.413 21.078 21.078 21.016 21.355 21.505 21.152 20.900 21.328 21.510 21.368 21.341 21.574
MP4=FULL   20.093 20.093 20.867 21.003 21.003 21.416 21.086 21.086 21.021 21.516 21.516 21.158 20.903 21.338 21.524 21.462 21.512 21.589
Configuration interaction CID   20.064 20.064 20.808 20.910 20.910 21.255 20.962 20.962 20.908 21.296 21.296 21.002 20.831 21.157 21.299 21.298 21.281 21.343
CISD   20.063 20.063 20.806 20.910 20.910 21.276 20.968 20.968 20.906 21.310 21.310 21.017 20.827 21.164 21.308 21.310 21.295 21.355
Quadratic configuration interaction QCISD   20.092 20.092 20.857 20.971 20.971 21.357 21.039 21.039 20.983 21.283 21.413 21.099 20.890 21.256 21.414 21.401 21.400 21.466
QCISD(T)   20.091 20.091 20.855 20.981 20.981 21.370 21.062 21.062 20.998 21.322 21.470 21.127 20.890 21.301 21.476 21.424 21.464 21.535
QCISD(TQ)   20.094 20.094 20.857 20.979 20.979 21.358 21.059 21.059 20.997 21.457 21.457 21.120 20.892 21.294 21.464 21.415 21.449 21.521
Coupled Cluster CCD   20.094 20.094 20.858 20.970 20.970 21.325 21.031 21.031 20.984 21.391 21.391 21.077 20.894 21.246 21.399 21.380 21.378 21.446
CCSD   20.093 20.093 20.856 20.968 20.968 21.341 21.037 21.037 20.980 21.405 21.405 21.092 20.889 21.252 21.408 21.390 21.392 21.458
CCSD=FULL   20.093 20.093 20.856 20.970 20.970 21.344 21.045 21.045 20.985 21.416 21.416 21.098 20.892 21.262 21.422 21.393 21.402 21.472
CCSD(T)   20.091 20.091 20.855 20.980 20.980 21.367 21.061 21.061 20.998 21.467 21.467 21.124 20.890 21.299 21.473 21.421 21.460 21.532
CCSD(T)=FULL   20.091 20.091 20.855 20.982 20.982 21.324 21.069 21.069 21.002 21.478 21.478 21.130 20.893 21.309 21.488 21.424 21.470 21.547

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 19.889   19.807   19.816 19.810
density functional LSDA 22.531   22.526   22.581 22.571
SVWN 22.531   22.526   22.581 22.571
BLYP 21.375   21.349   21.477 21.459
B1B95 21.658   21.602   21.469 21.456
B3LYP 21.548   21.509   21.609 21.594
B3LYPultrafine 21.548   21.508   21.609 21.594
B3PW91 21.507   21.468   21.550 21.536
mPW1PW91 21.430   21.386   21.452 21.438
M06-2X 21.910   21.882   21.518 21.509
PBEPBE 21.489   21.464   21.513 21.497
PBEPBEultrafine 21.489   21.464   21.513 21.497
PBE1PBE 21.418   21.375   21.406 21.393
HSEh1PBE 21.410   21.368   21.405 21.392
Moller Plesset perturbation MP2 21.083   21.107   21.129 21.130
MP2=FULL 21.083   21.107   21.130 21.133
ROMP2 19.907   19.831   19.836 19.831
MP3 20.993   20.979   21.000 20.998
MP4 21.084   21.088   21.076 21.075
MP4=FULL 21.084   21.088   21.077 21.077
Configuration interaction CID 20.964   20.948   20.969 20.967
CISD 20.984   20.970   20.979 20.977
Quadratic configuration interaction QCISD 21.029   21.025   21.035 21.034
QCISD(T) 21.052   21.056   21.046 21.045
QCISD(TQ) 21.034   21.038   21.036 21.034
Coupled Cluster CCD 21.003   20.996   21.022 21.020
CCSD 21.015   21.011   21.026 21.024
CCSD=FULL 21.015   21.011   21.026 21.026
CCSD(T) 21.047   21.051   21.043 21.042
CCSD(T)=FULL 21.047   21.051   21.044 21.044
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.