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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 | -5147.4141026 | -5147.7996808 | 0.3855781 | 0.0000000 | 5147.7996808 | ||||||
cm-1 | 185.9 | 162.4 | 23.6 | ||||||||
eV | -140068.261 | 0.023 | -140068.238 | -140078.753 | 0.020 | -140078.733 | 10.492 | 0.003 | 10.495 | 0.000 | 140078.753 |