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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 | -897.0918894 | -897.4454666 | 0.3535772 | 0.0000000 | 897.4454666 | ||||||
cm-1 | 3812.4 | 3239.0 | 573.5 | ||||||||
eV | -24411.112 | 0.473 | -24410.639 | -24420.733 | 0.402 | -24420.332 | 9.621 | 0.071 | 9.692 | 0.000 | 24420.733 |