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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 | -895.6316075 | -895.9570557 | 0.3254482 | 0.0000000 | 895.9570557 | ||||||
cm-1 | 3821.5 | 3351.9 | 469.6 | ||||||||
eV | -24371.375 | 0.474 | -24370.902 | -24380.231 | 0.416 | -24379.816 | 8.856 | 0.058 | 8.914 | 0.000 | 24380.231 |