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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 | -75.4288538 | -75.8415361 | 0.4126823 | 0.0000000 | 75.8415361 | ||||||
cm-1 | 642.1 | 883.5 | -241.4 | ||||||||
eV | -2052.523 | 0.080 | -2052.444 | -2063.753 | 0.110 | -2063.644 | 11.230 | -0.030 | 11.200 | 0.000 | 2063.753 |