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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 | -896.4800700 | -896.8617270 | 0.3816570 | 0.0000000 | 896.8617270 | ||||||
cm-1 | 3688.5 | 3091.5 | 597.0 | ||||||||
eV | -24394.463 | 0.457 | -24394.006 | -24404.849 | 0.383 | -24404.465 | 10.385 | 0.074 | 10.459 | 0.000 | 24404.849 |