Physics – Chemical Physics
Scientist
Physics
Chemical Physics
Scientist
Benchmark {\em ab initio} energy profiles for the gas-phase S$_N$2 reactions Y$^-$ + CH$_3$X $\to$ CH$_3$Y + X$^-$ (X,Y = F,Cl,Br). Validation of hybrid DFT methods
Definitive heat of formation of methylenimine, CH2=NH, and of methylenimmonium ion, CH2NH2+, by means of W2 theory
Electron affinities of the first- and second- row atoms: benchmark ab initio and density functional calculations
Towards standard methods for benchmark quality ab initio thermochemistry --- W1 and W2 theory
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