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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
Cation | Neutral | Difference | Vertical | Difference | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -341.5258253 | -341.8684865 | 0.3426613 | 0.0000000 | 341.8684865 | ||||||
cm-1 | 2923.9 | 2846.7 | 77.2 | ||||||||
eV | -9293.390 | 0.363 | -9293.028 | -9302.715 | 0.353 | -9302.362 | 9.324 | 0.010 | 9.334 | 0.000 | 9302.715 |