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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 | -74.8035683 | -75.1881249 | 0.3845566 | 0.0000000 | 75.1881249 | ||||||
cm-1 | 563.8 | 894.8 | -331.0 | ||||||||
eV | -2035.509 | 0.070 | -2035.439 | -2045.973 | 0.111 | -2045.862 | 10.464 | -0.041 | 10.423 | 0.000 | 2045.973 |