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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 | -198.7771771 | -199.3208040 | 0.5436269 | 0.0000000 | 199.3208040 | ||||||
cm-1 | 560.3 | 500.3 | 59.9 | ||||||||
eV | -5409.002 | 0.069 | -5408.933 | -5423.795 | 0.062 | -5423.733 | 14.793 | 0.007 | 14.800 | 0.000 | 5423.795 |