Contemplation on some cyclic N8 isomers-A DFT treatment
Various cyclic N8 isomers are considered at the levels of B3LYP/6–311++G(d,p) and B3LYP/cPVTZ. Some energies and molecular orbital properties are obtained. The structures are found to be stable in the singlet state but mostly unstable in the triplet. The heats of formation values calculated by means...
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| Format: | Article |
| Language: | English |
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KeAi Communications Co., Ltd.
2018-02-01
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| Series: | Defence Technology |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2214914717300612 |