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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 | -129.9021561 | -130.2655308 | 0.3633747 | 0.0000000 | 130.2655308 | ||||||
cm-1 | 2887.1 | 2887.7 | -0.5 | ||||||||
eV | -3534.817 | 0.358 | -3534.459 | -3544.705 | 0.358 | -3544.347 | 9.888 | -0.000 | 9.888 | 0.000 | 3544.705 |