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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 | -2384.7936838 | -2385.1622109 | 0.3685271 | 0.0000000 | 2385.1622109 | ||||||
cm-1 | 178.4 | 163.7 | 14.6 | ||||||||
eV | -64893.536 | 0.022 | -64893.514 | -64903.564 | 0.020 | -64903.544 | 10.028 | 0.002 | 10.030 | 0.000 | 64903.564 |