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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 | -15.4554661 | -15.8744253 | 0.4189592 | 0.0000000 | 15.8744253 | ||||||
cm-1 | 1846.6 | 2740.5 | -893.9 | ||||||||
eV | -420.565 | 0.229 | -420.336 | -431.965 | 0.340 | -431.625 | 11.400 | -0.111 | 11.290 | 0.000 | 431.965 |