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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 | -67.6004407 | -67.9091658 | 0.3087251 | 0.0000000 | 67.9091658 | ||||||
cm-1 | 3657.2 | 3344.7 | 312.6 | ||||||||
eV | -1839.502 | 0.453 | -1839.048 | -1847.902 | 0.415 | -1847.488 | 8.401 | 0.039 | 8.440 | 0.000 | 1847.902 |