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- W2103259211 abstract "Abstract Ab initio molecular orbital calculations are reported for small neutral molecules and cations containing magnesium, nitrogen and hydrogen. Structures have been optimized using gradient techniques at B3LYP/6-31+G(d) and at MP2(full)/6-311++G(d,p). Single-point calculations are reported at QCISD(T)(full)/6-311++G(2df,p) and at CCSD(T)(full)/6-311++G(2df,p) levels using geometries optimized at MP2(full)/6-311++G(d,p). Standard enthalpies of formation at 298 K have been calculated at these two higher levels of theory. Other thermochemical properties calculated include ionization energies and proton affinities. The binding enthalpies of ammonia to Mg+, MgNH2+ and MgNH3+ are also reported." @default.
- W2103259211 created "2016-06-24" @default.
- W2103259211 creator A5043332857 @default.
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- W2103259211 date "2001-05-01" @default.
- W2103259211 modified "2023-09-23" @default.
- W2103259211 title "Thermochemical properties of molecules and cations of MgN n H m ( n =1,2 and m =1–6): enthalpies of formation, proton affinities and ionization energies" @default.
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- W2103259211 doi "https://doi.org/10.1016/s0166-1280(00)00612-6" @default.
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