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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 | -4802.0145091 | -4802.3429775 | 0.3284683 | 0.0000000 | 4802.3429775 | ||||||
cm-1 | 211.0 | 186.0 | 24.9 | ||||||||
eV | -130669.460 | 0.026 | -130669.434 | -130678.398 | 0.023 | -130678.375 | 8.938 | 0.003 | 8.941 | 0.000 | 130678.398 |