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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 | -341.6035479 | -341.9534857 | 0.3499378 | 0.0000000 | 341.9534857 | ||||||
cm-1 | 2957.6 | 2910.9 | 46.7 | ||||||||
eV | -9295.505 | 0.367 | -9295.139 | -9305.028 | 0.361 | -9304.667 | 9.522 | 0.006 | 9.528 | 0.000 | 9305.028 |