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Figure 5
Three views of the computed electrostatic surface potential of (1) (0.001 a.u. molecular surface). Potential scale ranges from −10 kcal mol−1 to 30 kcal mol−1. From DFT calculations with B3LYP functional, 6-31+G** basis set for C, H and N, LANDL2Ddp ECP basis set for Se.

Journal logoSTRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS
ISSN: 2052-5206
Volume 75| Part 1| February 2019| Pages 34-38
https://doi.org/10.1107/S2052520618017778
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