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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 | -132.0857853 | -132.4510656 | 0.3652803 | 0.0000000 | 132.4510656 | ||||||
cm-1 | 8859.0 | 9307.4 | -448.4 | ||||||||
eV | -3594.237 | 1.098 | -3593.139 | -3604.177 | 1.154 | -3603.023 | 9.940 | -0.056 | 9.884 | 0.000 | 3604.177 |