MPV 2 + t-butyl, b3lyp+GD3BJ/Def2-SVPP, SCRF=THF, TS, G = -1712.698928 DG = 1.39 - Henry Rzepa (Imperial College London, 2021)
Gaussian Calculation
Keywords: -1712.698928; InChI=1S/C17H25O.C11H16O.2C4H8O.Li/c1-16(2,3)5-4-15(18)17-9-12-6-13(10-17)8-14(7-12)11-17;12-7-11-4-8-1-9(5-11)3-10(2-8)6-11;2*1-2-4-5-3-1;/h12-15H,6-11H2,1-3H3;7-10H,1-6H2;2*1-4H2;/q-1;;;;+1/t12-,13+,14-,15-,17-;8-,9+,10-,11-;;;/m1..../s1; SWHHBFDHELWCBW-NAFMCOLYSA-N