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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 | -240.4501410 | -240.7284225 | 0.2782814 | 0.0000000 | 240.7284225 | ||||||
cm-1 | 3295.4 | 4563.7 | -1268.3 | ||||||||
eV | -6542.981 | 0.409 | -6542.573 | -6550.554 | 0.566 | -6549.988 | 7.572 | -0.157 | 7.415 | 0.000 | 6550.554 |