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XVII.C.1.

Calculated Ionization Energy for C (Carbon atom)

Experimental Ionization Energy is 11.2603 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 11.173
G2MP2 11.142
G2 11.180
G3 11.211
G3B3 11.214
G3MP2 11.159
G4 11.220
CBS-Q 11.192

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 8.926 10.851 10.851 10.735 11.013 10.715 10.787 10.810 10.810 10.740 10.810 10.810 10.793 10.803 10.798 10.799 10.817 10.799 10.799
ROHF 8.926 10.842 10.842 10.720 10.717 10.717 10.784 10.804 10.804 10.731 10.797 10.797 10.787 10.798 10.788 10.786 10.801 10.785 10.786
density functional LSDA 10.026 12.087 12.087 11.973 11.974 11.974 12.114 12.129 12.129 11.993 12.150 12.150 12.130 12.098 12.132 12.135 12.150 12.139 12.140
SVWN 10.026 12.087 12.087 11.973 11.974 11.974 12.115 12.129 12.129 11.993 12.150 12.150 12.130 12.098 12.132 12.135 12.150 12.139 12.140
BLYP 9.408 11.323 11.323 11.237 11.226 11.226 11.389 11.370 11.370 11.253 11.408 11.408 11.393 11.357 11.385 11.393 11.429 11.400 11.401
B1B95 9.486 11.333 11.333 11.233 11.228 11.228 11.346 11.334 11.334 11.246 11.347 11.349 11.340 11.336 11.339 11.338 11.377 11.347 11.343
B3LYP 9.616 11.509 11.509 11.412 7.155 11.401 11.532 11.526 11.526 11.425 11.548 11.548 11.535 11.520 11.532 11.536 11.568 11.540 11.539
B3LYPultrafine 9.616 11.509 11.509 11.412 11.401 11.401 11.531 11.526 11.526 11.425 11.548 11.548 11.535 11.520 11.532 11.536 11.568 11.540 11.540
B3PW91 9.696 11.615 11.615 11.479 11.472 11.472 11.577 11.574 11.574 11.487 11.584 11.584 11.575 11.577 11.577 11.577 11.606 11.581 11.581
mPW1PW91 9.675 11.566 11.580 11.447 11.424 11.424 11.533 11.522 11.536 11.454 11.551 11.551 11.547 11.527 11.531 11.550 11.573 11.552 11.554
M06-2X 9.412 11.251 11.251 11.193 11.185 11.185 11.303 11.316 11.316 11.214 11.332 11.332 11.309 11.302 11.317 11.309 11.342 11.322 11.312
PBEPBE 9.548 11.494 11.494 11.394 11.386 11.386 11.533 11.509 11.509 11.405 11.542 11.542 11.530 11.508 11.526 11.532 11.565 11.540 11.540
PBEPBEultrafine 9.548 11.494 11.494 11.394 11.386 11.386 11.533 11.509 11.509 11.405 11.542 11.542 11.530 11.508 11.526 11.532 11.565 11.541 11.540
PBE1PBE 9.605 11.523 11.523 11.407 11.398 11.398 11.509 11.501 11.501 11.415 11.516 11.516 11.507 11.505 11.507 11.509 11.538 11.514 11.514
HSEh1PBE 9.597 11.528 11.528 11.404 11.396 11.396 11.506 11.500 11.500 11.413 11.514 11.514 11.506 11.502 11.508 11.508 11.534 11.514 11.512
TPSSh         11.339   11.446               11.455        
Moller Plesset perturbation MP2 8.635 10.774 10.774 10.669 10.936 10.936 11.024 11.115 11.115 11.132 11.253 11.253 11.055 11.088 11.240 11.274 11.145 11.255 11.283
MP2=FULL 8.631 10.771 10.771 10.666 10.943 10.943 11.031 11.121 11.121 11.141 11.271 11.271 11.063 11.089 11.254 11.297 11.146 11.270 11.306
ROMP2 8.926 10.842 10.842 10.720 10.717 10.717 10.784 10.804 10.804 10.731 10.797 10.797 10.787 10.798 10.788 10.786 10.801 10.785 10.786
MP3 8.483 10.672 10.672 10.570 10.899 10.899 10.989 11.102 11.102 11.135 11.260 11.260 11.023 11.079 11.248 11.277 11.148 11.261 11.282
MP3=FULL         10.906   10.997                        
MP4 8.408 10.609 10.609 10.506 10.850 10.849 10.941 11.056 11.056 11.101 11.197 11.228 10.976 11.034 11.216 11.248 11.096 11.198 11.254
MP4=FULL 8.405 10.609 10.609 10.506 10.858 10.858 10.950 11.064 11.064 11.111 11.250 11.250 10.987 11.036 11.234 11.275 11.116 11.249 11.280
Configuration interaction CID 8.359 10.552 10.552 10.445 10.786 10.785 10.875 10.985 10.984 11.023 11.143 11.143 10.907 10.966 11.132 11.160 11.041 11.145 11.165
CISD 8.359 10.551 10.550 10.444 10.783 10.783 10.873 10.982 10.982 11.020 11.142 11.142 10.906 10.963 11.130 11.158 11.040 11.144 11.164
Quadratic configuration interaction QCISD 8.359 10.554 10.554 10.448 10.791 10.791 10.883 10.992 10.992 11.030 11.154 11.154 10.916 10.972 11.142 11.171 11.051 11.157 11.177
QCISD(T) 8.359 10.554 10.554 10.450 10.797 10.797 10.891 10.999 10.999 11.049 11.179 11.179 10.924 10.979 11.166 11.201 11.066 11.184 11.207
QCISD(TQ) 14.202 10.555 10.555 10.457 112.850 112.489 88.707 203.167 202.617 235.698 -49.624 -48.063 128.192 55.237 220.484 -109.404 27.471 -446.937 -750.848
Coupled Cluster CCD 8.359 10.556 10.556 10.450 10.794 10.794 10.883 10.994 10.994 11.033 11.155 11.155 10.916 10.975 11.144 11.172 11.051 11.157 11.178
CCSD 8.359 10.554 10.554 10.448 10.791 10.791 10.883 10.992 10.992 11.030 11.154 11.154 10.916 10.972 11.142 11.171 11.050 11.157 11.177
CCSD=FULL 8.356 10.555 10.555 10.448 10.801 10.801 10.892 11.004 11.004 11.042 11.179 11.179 10.929 10.975 11.162 11.201 11.054 11.177 11.207
CCSD(T) 8.359 10.554 10.554 10.450 10.797 10.797 10.891 10.999 10.999 11.050 11.179 11.179 10.924 10.979 11.166 11.201 11.066 11.184 11.207
CCSD(T)=FULL 8.356 10.555 10.555 10.450 10.806 10.806 10.802 11.010 11.010 11.060 11.202 11.202 10.936 10.982 11.184 11.228 11.069 11.202 11.235

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 10.935 10.918 10.794 10.776 10.857 10.840
ROHF 10.922 10.925 10.763 10.766 10.839 10.821
density functional LSDA 12.027 12.026 11.904 11.902 12.178 12.144
SVWN 12.027 12.026 11.904 11.902 12.178 12.144
BLYP 11.373 11.364 11.240 11.230 11.453 11.405
B1B95 11.437 11.431 11.288 11.287 11.406 11.371
B3LYP 11.549 11.540 11.408 11.399 11.604 11.562
B3LYPultrafine 11.548 11.539 11.407   11.604 11.562
B3PW91 11.637 11.631 11.485 11.478 11.650 11.611
mPW1PW91 11.635 11.629 11.482 11.475 11.619 11.580
M06-2X 11.415 11.396 11.301 10.959 11.384 11.348
PBEPBE 11.592 11.587 11.451 11.446 11.596 11.552
PBEPBEultrafine 11.592 11.587 11.451 11.446 11.596 11.552
PBE1PBE 11.608 11.602 11.457 11.450 11.580 11.542
HSEh1PBE 11.596 11.590 11.446 11.439 11.580 11.542
Moller Plesset perturbation MP2 10.803 11.094 10.708 10.993 10.795 10.782
MP2=FULL 10.803 11.094 10.708 10.993 10.792 10.782
ROMP2 10.922 10.925 10.763 10.766 10.839 10.821
MP3 10.684 11.046 10.601 10.950 10.696 10.684
MP4 10.619 10.994 10.539 10.899 10.635 10.623
MP4=FULL 10.619 10.994 10.539 10.899 10.634 10.626
Configuration interaction CID 10.560 10.936 10.478 10.833 10.569 10.558
CISD 10.562 10.931 10.480 10.830 10.572 10.561
Quadratic configuration interaction QCISD 10.565 10.939 10.485 10.838 10.576 10.565
QCISD(T) 10.570 10.946 10.492 10.848 10.582 10.571
QCISD(TQ) 10.572 87.045 145.923 182.918 10.584 5.901
Coupled Cluster CCD 10.563 10.943 10.482 10.841 10.573 10.562
CCSD 10.565 10.940 10.484 10.839 10.576 10.565
CCSD=FULL 10.565 10.940 10.484 10.839 10.576 10.568
CCSD(T) 10.571 10.946 10.492 10.849 10.582 10.571
CCSD(T)=FULL 10.571 10.946 10.492 10.849 10.582 10.573
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.