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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 | -15.4900901 | -15.9109047 | 0.4208146 | 0.0000000 | 15.9109047 | ||||||
cm-1 | 1878.5 | 2720.4 | -841.8 | ||||||||
eV | -421.507 | 0.233 | -421.274 | -432.958 | 0.337 | -432.620 | 11.451 | -0.104 | 11.347 | 0.000 | 432.958 |