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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 | -114.7008877 | -114.9760156 | 0.2751279 | 0.0000000 | 114.9760156 | ||||||
cm-1 | 8538.2 | 7847.5 | 690.8 | ||||||||
eV | -3121.170 | 1.059 | -3120.111 | -3128.656 | 0.973 | -3127.684 | 7.487 | 0.086 | 7.572 | 0.000 | 3128.656 |