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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 | -170.4651477 | -170.8534319 | 0.3882842 | 0.0000000 | 170.8534319 | ||||||
cm-1 | 10382.7 | 10765.3 | -382.6 | ||||||||
eV | -4638.593 | 1.287 | -4637.305 | -4649.158 | 1.335 | -4647.824 | 10.566 | -0.047 | 10.518 | 0.000 | 4649.158 |