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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 | -597.5395691 | -597.8481534 | 0.3085843 | 0.0000000 | 597.8481534 | ||||||
cm-1 | 4196.6 | 3837.1 | 359.6 | ||||||||
eV | -16259.879 | 0.520 | -16259.358 | -16268.276 | 0.476 | -16267.800 | 8.397 | 0.045 | 8.442 | 0.000 | 16268.276 |