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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 | -20.6232660 | -20.9997603 | 0.3764943 | 0.0000000 | 20.9997603 | ||||||
cm-1 | 257.3 | 199.4 | 57.9 | ||||||||
eV | -561.188 | 0.032 | -561.156 | -571.433 | 0.025 | -571.408 | 10.245 | 0.007 | 10.252 | 0.000 | 571.433 |