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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 | -299.6237554 | -299.9121427 | 0.2883873 | 0.0000000 | 299.9121427 | ||||||
cm-1 | 398.9 | 354.1 | 44.8 | ||||||||
eV | -8153.177 | 0.049 | -8153.128 | -8161.024 | 0.044 | -8160.981 | 7.847 | 0.006 | 7.853 | 0.000 | 8161.024 |