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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 | -2537.4216111 | -2537.8244409 | 0.4028298 | 0.0000000 | 2537.8244409 | ||||||
cm-1 | 1175.8 | 1174.1 | 1.7 | ||||||||
eV | -69046.753 | 0.146 | -69046.608 | -69057.715 | 0.146 | -69057.569 | 10.962 | 0.000 | 10.962 | 0.000 | 69057.715 |