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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 | -15.4526653 | -15.8713692 | 0.4187039 | 0.0000000 | 15.8713692 | ||||||
cm-1 | 1854.6 | 2739.8 | -885.2 | ||||||||
eV | -420.488 | 0.230 | -420.258 | -431.882 | 0.340 | -431.542 | 11.394 | -0.110 | 11.284 | 0.000 | 431.882 |