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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 | -299.0104647 | -299.2967024 | 0.2862377 | 0.0000000 | 299.2967024 | ||||||
cm-1 | 383.1 | 327.7 | 55.5 | ||||||||
eV | -8136.489 | 0.048 | -8136.441 | -8144.277 | 0.041 | -8144.237 | 7.789 | 0.007 | 7.796 | 0.000 | 8144.277 |