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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 | -243.3581180 | -243.7391291 | 0.3810110 | 0.0000000 | 243.7391291 | ||||||
cm-1 | 2897.6 | 3903.0 | -1005.4 | ||||||||
eV | -6622.111 | 0.359 | -6621.752 | -6632.479 | 0.484 | -6631.995 | 10.368 | -0.125 | 10.243 | 0.000 | 6632.479 |