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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 | -243.3174342 | -243.6883040 | 0.3708698 | 0.0000000 | 243.6883040 | ||||||
cm-1 | 2758.6 | 3820.7 | -1062.1 | ||||||||
eV | -6621.004 | 0.342 | -6620.662 | -6631.096 | 0.474 | -6630.622 | 10.092 | -0.132 | 9.960 | 0.000 | 6631.096 |