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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 | -896.7852586 | -897.1668812 | 0.3816226 | 0.0000000 | 897.1668812 | ||||||
cm-1 | 3652.9 | 3074.9 | 578.0 | ||||||||
eV | -24402.768 | 0.453 | -24402.315 | -24413.152 | 0.381 | -24412.771 | 10.384 | 0.072 | 10.456 | 0.000 | 24413.152 |