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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 | -957.6995659 | -958.0020237 | 0.3024578 | 0.0000000 | 958.0020237 | ||||||
cm-1 | 3659.8 | 3293.2 | 366.7 | ||||||||
eV | -26060.331 | 0.454 | -26059.877 | -26068.561 | 0.408 | -26068.153 | 8.230 | 0.045 | 8.276 | 0.000 | 26068.561 |