MPV 1, b3lyp+GD3BJ/Def2-SVPP, SCRF=THF, reactant perfluoro-t-butyl, G = -2605.305170 - Henry Rzepa (Imperial College London, 2021)
Gaussian Calculation
Keywords: -2605.305170; InChI=1S/C17H16F9O.C11H16O.2C4H8O.Li/c18-15(19,20)14(16(21,22)23,17(24,25)26)2-1-12(27)13-6-9-3-10(7-13)5-11(4-9)8-13;12-7-11-4-8-1-9(5-11)3-10(2-8)6-11;2*1-2-4-5-3-1;/h9-12H,3-8H2;7-10H,1-6H2;2*1-4H2;/q-1;;;;+1/t9-,10+,11-,12-,13-;8-,9+,10-,11-;;;/m1..../s1; InChI=1S/C17H16F9O.C11H16O.2C4H8O.Li/c18-15(19,20)14(16(21,22)23,17(24,25)26)2-1-12(27)13-6-9-3-10(7-13)5-11(4-9)8-13;12-7-11-4-8-1-9(5-11)3-10(2-8)6-11;2*1-2-4-5-3-1;/h9-12H,3-8H2;7-10H,1-6H2;2*1-4H2;/q2*-1;;;+2/t9-,10+,11-,12-,13-;8-,9+,10-,11-;;;/m1..../s1; ORIJTHDQQDYXFS-JKELIHHTSA-N; LGMJNEJVZIUFSV-JKELIHHTSA-N