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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 | -130.0701417 | -130.4440307 | 0.3738890 | 0.0000000 | 130.4440307 | ||||||
cm-1 | 2879.8 | 2955.3 | -75.5 | ||||||||
eV | -3539.389 | 0.357 | -3539.032 | -3549.563 | 0.366 | -3549.196 | 10.174 | -0.009 | 10.165 | 0.000 | 3549.563 |