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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 | -953.6615121 | -953.9796245 | 0.3181124 | 0.0000000 | 953.9796245 | ||||||
cm-1 | 3711.2 | 3376.7 | 334.5 | ||||||||
eV | -25950.449 | 0.460 | -25949.989 | -25959.106 | 0.419 | -25958.687 | 8.656 | 0.041 | 8.698 | 0.000 | 25959.106 |