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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 | -290.4905535 | -290.7853051 | 0.2947516 | 0.0000000 | 290.7853051 | ||||||
cm-1 | 4711.3 | 4519.7 | 191.5 | ||||||||
eV | -7904.650 | 0.584 | -7904.066 | -7912.671 | 0.560 | -7912.110 | 8.021 | 0.024 | 8.044 | 0.000 | 7912.671 |