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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 | -115.6912836 | -116.0012813 | 0.3099977 | -115.6906556 | 0.3106257 | ||||||
cm-1 | 9069.1 | 8644.4 | 424.7 | ||||||||
eV | -3148.120 | 1.124 | -3146.996 | -3156.555 | 1.072 | -3155.484 | 8.435 | 0.053 | 8.488 | -3148.103 | 8.453 |