February 1, 2001
Author(s)
J A. Harkless, W A. Lester, Jr.
… 1227.1 kJ/mol (MP2), 1159.1 kJ/mol, (B3LYP), and 1311.7(10.5) kJ/mol (DMC). The DMC value for the atomization … PMP2, 307.5 kJ/mol; CCSD, 272.4 kJ/mol; CCSD(T), 257.7 kJ/mol; CASSCF, 237.2 kJ/mol; and QMC, 244.8(3.8) kJ/mol. … a billion-determinant MRCI/MRACPF calculation estimates 1.09 eV, various non-B3 density functionals estimate from 1.01 …