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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 | -386.3205267 | -386.5679665 | 0.2474398 | 0.0000000 | 386.5679665 | ||||||
cm-1 | 549.3 | 468.5 | 80.9 | ||||||||
eV | -10512.316 | 0.068 | -10512.248 | -10519.049 | 0.058 | -10518.991 | 6.733 | 0.010 | 6.743 | 0.000 | 10519.049 |