TOT 18 (5...CA-LDA, 13...PBE-GGA, 11...WC-GGA) NR2V HYBR IFFT -12 45 48 24 2.00 min IFFT-parameters, enhancement factor 1 1 5 nmod, natorb, ipr PRATT 1.0 1 1 2 4 nsic 0.2 amount of exact exchange