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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 | -184.2548397 | -184.7301609 | 0.4753212 | 0.0000000 | 184.7301609 | ||||||
cm-1 | 1907.3 | 2341.1 | -433.8 | ||||||||
eV | -5013.829 | 0.236 | -5013.593 | -5026.763 | 0.290 | -5026.473 | 12.934 | -0.054 | 12.880 | 0.000 | 5026.763 |