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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 | -183.9318170 | -184.4269151 | 0.4950980 | 0.0000000 | 184.4269151 | ||||||
cm-1 | 2401.3 | 2199.9 | 201.4 | ||||||||
eV | -5005.039 | 0.298 | -5004.742 | -5018.512 | 0.273 | -5018.239 | 13.472 | 0.025 | 13.497 | 0.000 | 5018.512 |