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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 | -30.1474769 | -30.4598476 | 0.3123707 | 0.0000000 | 30.4598476 | ||||||
cm-1 | 5744.9 | 5289.7 | 455.2 | ||||||||
eV | -820.355 | 0.712 | -819.642 | -828.855 | 0.656 | -828.199 | 8.500 | 0.056 | 8.556 | 0.000 | 828.855 |