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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 | -243.3325942 | -243.7120869 | 0.3794926 | 0.0000000 | 243.7120869 | ||||||
cm-1 | 2874.2 | 3920.3 | -1046.0 | ||||||||
eV | -6621.417 | 0.356 | -6621.060 | -6631.743 | 0.486 | -6631.257 | 10.327 | -0.130 | 10.197 | 0.000 | 6631.743 |