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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 | -1.7670815 | -2.1805535 | 0.4134720 | 0.0000000 | 2.1805535 | ||||||
cm-1 | 1815.5 | 2835.7 | -1020.2 | ||||||||
eV | -48.085 | 0.225 | -47.860 | -59.336 | 0.352 | -58.984 | 11.251 | -0.126 | 11.125 | 0.000 | 59.336 |