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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 | -129.9880335 | -130.3507059 | 0.3626724 | 0.0000000 | 130.3507059 | ||||||
cm-1 | 2901.1 | 2946.3 | -45.2 | ||||||||
eV | -3537.154 | 0.360 | -3536.795 | -3547.023 | 0.365 | -3546.658 | 9.869 | -0.006 | 9.863 | 0.000 | 3547.023 |