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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 | -896.3488615 | -896.7286587 | 0.3797972 | 0.0000000 | 896.7286587 | ||||||
cm-1 | 3624.4 | 3167.1 | 457.3 | ||||||||
eV | -24390.893 | 0.449 | -24390.444 | -24401.228 | 0.393 | -24400.835 | 10.335 | 0.057 | 10.392 | 0.000 | 24401.228 |