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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 | -75.2980289 | -75.6687553 | 0.3707264 | 0.0000000 | 75.6687553 | ||||||
cm-1 | 666.1 | 939.9 | -273.7 | ||||||||
eV | -2048.964 | 0.083 | -2048.881 | -2059.052 | 0.117 | -2058.935 | 10.088 | -0.034 | 10.054 | 0.000 | 2059.052 |