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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 | -15.4560080 | -15.8821600 | 0.4261520 | 0.0000000 | 15.8821600 | ||||||
cm-1 | 1586.9 | 2975.6 | -1388.8 | ||||||||
eV | -420.579 | 0.197 | -420.383 | -432.176 | 0.369 | -431.807 | 11.596 | -0.172 | 11.424 | 0.000 | 432.176 |