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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 | -129.4253003 | -129.7981171 | 0.3728168 | 0.0000000 | 129.7981171 | ||||||
cm-1 | 2741.7 | 2873.3 | -131.6 | ||||||||
eV | -3521.842 | 0.340 | -3521.502 | -3531.986 | 0.356 | -3531.630 | 10.145 | -0.016 | 10.129 | 0.000 | 3531.986 |