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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 | -2649.5463748 | -2649.9348244 | 0.3884497 | 0.0000000 | 2649.9348244 | ||||||
cm-1 | 2649.5 | 2699.8 | -50.3 | ||||||||
eV | -72097.823 | 0.328 | -72097.495 | -72108.394 | 0.335 | -72108.059 | 10.570 | -0.006 | 10.564 | 0.000 | 72108.394 |