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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 | -110.1060468 | -110.4460610 | 0.3400142 | 0.0000000 | 110.4460610 | ||||||
cm-1 | 6001.1 | 5972.3 | 28.7 | ||||||||
eV | -2996.138 | 0.744 | -2995.394 | -3005.390 | 0.740 | -3004.650 | 9.252 | 0.004 | 9.256 | 0.000 | 3005.390 |