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Table 1.a 3D Coordinates, Energies and ELF(π) isosurfaces for Polythiocyanogen models

x in [(SCN)2]x System Free energy (relative)b symmetry Digital
Repositoryc		 Data
DOIc
1 - [-981.9853] 0.0
{-982.0429} 0.0		 C2 Freq,NMR
Freq		 10.14469/ch/397,10.14469/ch/454
10.14469/ch/847
10 3 [-981.9967] -7.2 C1 Freq,NMR 10.14469/ch/822,10.14469/ch/821
10 5 [-982.0333] -30.1
{-982.0895} -29.2		 Cs Freq,NMR
Freq		 10.14469/ch/436,110.14469/ch/432
110.14469/ch/856
10 6 [-982.0225] -23.3
{-982.0755} -20.5		 Cs Freq,NMR
Freq		 10.14469/ch/471,10.14469/ch/446
10.14469/ch/855
10 d ELF e 7 [-982.0343] -30.7 C15h Freq,NMR 10.14469/ch/471,10.14469/ch/433
10.14469/ch/453
16 8 [-982.0345] -30.9 C16h NMR 10.14469/ch/458
10 9 [-981.9620] +14.6 C10 Freq,NMR 10.14469/ch/820,10.14469/ch/858
5 10 [-982.0410] -35.0 C1 Freq,NMR 10.14469/ch/438,10.14469/ch/455
5 11 [-982.0438] -36.7 C2 Freq,NMR 10.14469/ch/435,10.14469/ch/440
6 12 [-982.0275] -26.5 C2 Freq,NMR 10.14469/ch/434,10.14469/ch/456
7 13 [-982.0432] -36.3 C1 Freq,NMR 10.14469/ch/441,10.14469/ch/457
7 14 [-982.0407] -34.8 S4 Freq,NMR 10.14469/ch/437,10.14469/ch/449
9 15 [-982.0438] -36.7 Cs Freq,NMR 10.14469/ch/442,10.14469/ch/393
10 ELFf ELFg 16 [-982.0431] -36.3 D2 Freq,NMR 10.14469/ch/398,10.14469/ch/452
10 17 [-982.0426] -36.0 C2 Freq,NMR 10.14469/ch/465,10.14469/ch/467
10 ELFgh ELFgi 18 [-982.0413] -35.1 C5 Freq,NMR 10.14469/ch/444,10.14469/ch/459
11 19 [-982.0420] -35.6 C2 Freq,NMR 10.14469/ch/439,10.14469/ch/462
11 20 [-982.0442] -37.0 C1 Freq,NMR 10.14469/ch/440,10.14469/ch/448
12 21 [-982.0418] -35.5 C2 Freq,NMR 10.14469/ch/443,10.14469/ch/394
16 22 [-982.0441] -36.9 S4 Freq,NMR 10.14469/ch/400,10.14469/ch/447
Molecule 23 [-5112.2682] 0.0 C1 Freq,NMR 10.14469/ch/468,10.14469/ch/466
Molecule 24 [-5111.7299] 0.0 C1 Freq,NMR 10.14469/ch/461,10.14469/ch/463
Molecule 25 - Cs NMR 10.14469/ch/857
Molecule 26 - Cs NMR 10.14469/ch/843
aRequires a Javascript-enabled browser to view 3D models.brmpw1pw91/6-31g(d,p) total energy corrected for entropic and thermal contributions, in Hartree, per (SCN)2 unit. Relative ΔG in kcal/mol. Values in {} are for the cc-pVDZ basis set.cAn OAI-PMH compliant institutional data repository, providing access to full information about each system, including a checkpoint and logfile file for Gaussian, coordinates in CML form, and METS-based metadata. dELF(π) threshold of 0.36 eELF(π) threshold of 0.92 fELF(π) threshold of 0.30 gELF(π) threshold of 0.75 hELF(π) threshold of 0.64 iELF(π) threshold of 0.77