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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 | -598.0883669 | -598.3878801 | 0.2995131 | 0.0000000 | 598.3878801 | ||||||
cm-1 | 4068.1 | 3715.4 | 352.7 | ||||||||
eV | -16274.812 | 0.504 | -16274.308 | -16282.962 | 0.461 | -16282.502 | 8.150 | 0.044 | 8.194 | 0.000 | 16282.962 |