Potential energy surfaces for aminoborane and its isotopologues
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Molpro restart files (ASCII compressed) for the XSURF program of the potential energy surfaces for aminoborane, H2NBH2, and its isotopologues. Vibrational structure calculations based on these surfaces are reported in "Quantum chemical rovibrational analysis of aminoborane and its isotopologues" (https://doi.org/10.1002/jcc.26893).
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Zenodo创建时间：
2022-10-06
