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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 | -895.4229495 | -895.7988935 | 0.3759440 | 0.0000000 | 895.7988935 | ||||||
cm-1 | 3731.9 | 3263.6 | 468.3 | ||||||||
eV | -24365.698 | 0.463 | -24365.235 | -24375.928 | 0.405 | -24375.523 | 10.230 | 0.058 | 10.288 | 0.000 | 24375.928 |