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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 | -289.5349432 | -289.8312598 | 0.2963166 | 0.0000000 | 289.8312598 | ||||||
cm-1 | 1007.7 | 962.3 | 45.4 | ||||||||
eV | -7878.646 | 0.125 | -7878.522 | -7886.710 | 0.119 | -7886.590 | 8.063 | 0.006 | 8.069 | 0.000 | 7886.710 |