Optimized structures in HCN liquid modeled using water PCM model with epsilon 144.8 (HCN @ 278 K)
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B3LYP: B3LYP-D3/6-31+G(d,p)
TS1_1.xyz
TS2_1.xyz
TS3_E_inner.xyz
TS3_z_inner.xyz
TS4_n3_000.xyz
TS4_n3_111.xyz
TS5_n3_100_L.xyz

PBE: PBE-D3/6-31G(d,p)
TS1_1.xyz
TS2_1.xyz
TS3_E-inner_SP.xyz
TS3_Z-inner.xyz
TS4_n3_000.xyz
TS4_n3_111.xyz
TS5_n3_100_L.xyz
