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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 | -15.3694691 | -15.7713429 | 0.4018739 | 0.0000000 | 15.7713429 | ||||||
cm-1 | 1375.2 | 2664.6 | -1289.4 | ||||||||
eV | -418.225 | 0.171 | -418.054 | -429.160 | 0.330 | -428.830 | 10.936 | -0.160 | 10.776 | 0.000 | 429.160 |