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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 | -41.3455621 | -41.8616840 | 0.5161219 | 0.0000000 | 41.8616840 | ||||||
cm-1 | 93.2 | 13.7 | 79.4 | ||||||||
eV | -1125.070 | 0.012 | -1125.058 | -1139.114 | 0.002 | -1139.113 | 14.044 | 0.010 | 14.054 | 0.000 | 1139.114 |