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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 | -149.7581947 | -150.2099894 | 0.4517947 | 0.0000000 | 150.2099894 | ||||||
cm-1 | 967.0 | 777.0 | 190.0 | ||||||||
eV | -4075.128 | 0.120 | -4075.008 | -4087.422 | 0.096 | -4087.325 | 12.294 | 0.024 | 12.318 | 0.000 | 4087.422 |