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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 | -388.5823106 | -388.8519068 | 0.2695962 | 0.0000000 | 388.8519068 | ||||||
cm-1 | 513.7 | 420.9 | 92.9 | ||||||||
eV | -10573.862 | 0.064 | -10573.799 | -10581.199 | 0.052 | -10581.146 | 7.336 | 0.012 | 7.348 | 0.000 | 10581.199 |