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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 | -18.3021363 | -18.6153273 | 0.3131910 | 0.0000000 | 18.6153273 | ||||||
cm-1 | 9020.9 | 8624.8 | 396.1 | ||||||||
eV | -498.026 | 1.118 | -496.908 | -506.549 | 1.069 | -505.479 | 8.522 | 0.049 | 8.571 | 0.000 | 506.549 |