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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 | -395.6300410 | -396.0530899 | 0.4230489 | 0.0000000 | 396.0530899 | ||||||
cm-1 | 643.7 | 654.9 | -11.2 | ||||||||
eV | -10765.641 | 0.080 | -10765.561 | -10777.153 | 0.081 | -10777.071 | 11.512 | -0.001 | 11.510 | 0.000 | 10777.153 |