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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 | -5145.3071553 | -5145.6976863 | 0.3905310 | 0.0000000 | 5145.6976863 | ||||||
cm-1 | 183.4 | 161.8 | 21.6 | ||||||||
eV | -140010.928 | 0.023 | -140010.905 | -140021.555 | 0.020 | -140021.535 | 10.627 | 0.003 | 10.630 | 0.000 | 140021.555 |