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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 | -895.9593259 | -896.3044636 | 0.3451377 | 0.0000000 | 896.3044636 | ||||||
cm-1 | 3822.3 | 3312.4 | 509.9 | ||||||||
eV | -24380.293 | 0.474 | -24379.819 | -24389.685 | 0.411 | -24389.274 | 9.392 | 0.063 | 9.455 | 0.000 | 24389.685 |