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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 | -597.0200851 | -597.2858595 | 0.2657743 | 0.0000000 | 597.2858595 | ||||||
cm-1 | 232.1 | 246.9 | -14.8 | ||||||||
eV | -16245.743 | 0.029 | -16245.714 | -16252.975 | 0.031 | -16252.944 | 7.232 | -0.002 | 7.230 | 0.000 | 16252.975 |