@@ -110,9 +110,9 @@ The table below shows which model chemistries have atomization energy correction
110110corrections (BC), and spin orbit corrections (SOC). It also lists which elements are available
111111for a given model chemistry.
112112
113- ================================================ ===== ==== ==== ========== ====================
113+ ================================================ ===== ==== ==== ========== =========================
114114Model Chemistry AEC BC SOC Freq Scale Supported Elements
115- ================================================ ===== ==== ==== ========== ====================
115+ ================================================ ===== ==== ==== ========== =========================
116116``'CBS-QB3' `` v v v v (0.990) H, C, N, O, P, S
117117``'CBS-QB3-Paraskevas' `` v v v v (0.990) H, C, N, O, P, S
118118``'G3' `` v v H, C, N, O, P, S
@@ -143,7 +143,10 @@ Model Chemistry AEC BC SOC Freq Scale Supp
143143``'B3LYP/6-31G(d,p)' `` v v v (0.961) H, C, O, S
144144``'MRCI+Davidson/aug-cc-pV(T+d)Z' `` v v H, C, N, O, S
145145``'wb97x-d/aug-cc-pvtz' `` v v H, C, N, O
146- ================================================ ===== ==== ==== ========== ====================
146+ ``'wb97x-d3/def2-tzvp' `` v v v v (0.984) H, C, N, O, F, S, Cl, Br
147+ ``'wb97m-v/def2-tzvpd' `` v v v (1.002) H, C, N, O, F, S, Cl, Br
148+ ``'b97d-3/def2-msvp' `` v v v v (1.014) H, C, N, O, F, S, Cl, Br
149+ ================================================ ===== ==== ==== ========== =========================
147150
148151Notes:
149152
0 commit comments