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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 | -2233.7850660 | -2234.1332951 | 0.3482291 | 0.0000000 | 2234.1332951 | ||||||
cm-1 | 4694.5 | 4741.9 | -47.4 | ||||||||
eV | -60784.383 | 0.582 | -60783.801 | -60793.859 | 0.588 | -60793.271 | 9.476 | -0.006 | 9.470 | 0.000 | 60793.859 |