期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 22, 期 7, 页码 3775-3778出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c9cp07007a
关键词
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资金
- NKFIH [K-125317]
- Ministry of Human Capacities, Hungary [20391-3/2018/FEKUSTRAT]
- Momentum (Lendulet) Program of the Hungarian Academy of Sciences
- National Young Talent Scholarship [NTP-NFTO-18-B0399]
We report a story where CCSD(T) breaks down at certain geometries of the potential energy surface (PES) of the OH- + CH3I reaction. To solve this problem, we combine CCSD-F12b and Brueckner-type BCCD(T) methods to develop a full-dimensional analytical PES providing method- and basis-converged statistically-accurate S(N)2 and proton-transfer cross sections.
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