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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 | -130.0726525 | -130.4350974 | 0.3624449 | 0.0000000 | 130.4350974 | ||||||
cm-1 | 2906.6 | 2971.8 | -65.2 | ||||||||
eV | -3539.457 | 0.360 | -3539.097 | -3549.320 | 0.368 | -3548.951 | 9.863 | -0.008 | 9.855 | 0.000 | 3549.320 |