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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 | -896.4085788 | -896.7898392 | 0.3812603 | 0.0000000 | 896.7898392 | ||||||
cm-1 | 3454.3 | 2812.8 | 641.4 | ||||||||
eV | -24392.518 | 0.428 | -24392.090 | -24402.893 | 0.349 | -24402.544 | 10.375 | 0.080 | 10.454 | 0.000 | 24402.893 |