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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 | -115.3420317 | -115.6301220 | 0.2880902 | 0.0000000 | 115.6301220 | ||||||
cm-1 | 8936.8 | 8904.7 | 32.0 | ||||||||
eV | -3138.616 | 1.108 | -3137.508 | -3146.456 | 1.104 | -3145.352 | 7.839 | 0.004 | 7.843 | 0.000 | 3146.456 |