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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 | -129.8731084 | -130.2402152 | 0.3671068 | 0.0000000 | 130.2402152 | ||||||
cm-1 | 3457.4 | 3038.0 | 419.5 | ||||||||
eV | -3534.027 | 0.429 | -3533.598 | -3544.016 | 0.377 | -3543.640 | 9.989 | 0.052 | 10.041 | 0.000 | 3544.016 |