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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 | -38.6688039 | -39.0403784 | 0.3715746 | 0.0000000 | 39.0403784 | ||||||
cm-1 | 3530.3 | 3700.9 | -170.7 | ||||||||
eV | -1052.232 | 0.438 | -1051.794 | -1062.343 | 0.459 | -1061.884 | 10.111 | -0.021 | 10.090 | 0.000 | 1062.343 |