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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 | -130.1074784 | -130.4792715 | 0.3717931 | 0.0000000 | 130.4792715 | ||||||
cm-1 | 2869.6 | 2921.9 | -52.3 | ||||||||
eV | -3540.405 | 0.356 | -3540.049 | -3550.522 | 0.362 | -3550.159 | 10.117 | -0.006 | 10.111 | 0.000 | 3550.522 |