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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 | -243.7486656 | -244.1316744 | 0.3830088 | 0.0000000 | 244.1316744 | ||||||
cm-1 | 2841.0 | 3734.9 | -893.8 | ||||||||
eV | -6632.739 | 0.352 | -6632.386 | -6643.161 | 0.463 | -6642.698 | 10.422 | -0.111 | 10.311 | 0.000 | 6643.161 |