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. … is also included. Recent experiments give values of 1.44, 1.42, and 1.53 eV, a billion-determinant MRCI/MRACPF …