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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 | -558.7044554 | -559.1502409 | 0.4457855 | 0.0000000 | 559.1502409 | ||||||
cm-1 | 420.0 | 364.5 | 55.4 | ||||||||
eV | -15203.121 | 0.052 | -15203.069 | -15215.252 | 0.045 | -15215.207 | 12.130 | 0.007 | 12.137 | 0.000 | 15215.252 |