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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 | -75.2924853 | -75.6828732 | 0.3903879 | 0.0000000 | 75.6828732 | ||||||
cm-1 | 674.5 | 914.3 | -239.8 | ||||||||
eV | -2048.813 | 0.084 | -2048.729 | -2059.436 | 0.113 | -2059.322 | 10.623 | -0.030 | 10.593 | 0.000 | 2059.436 |