# Fileset [gaussian_forUpload.csv](https://mdr.nims.go.jp/filesets/b1897b15-b618-4ab0-a453-546ea3c57f47/download) ## Creator [SODEYAMA, Keitaro](https://orcid.org/0000-0002-9228-0729), [IGARASHI, Yasuhiko](https://orcid.org/0000-0003-1042-6657), [NAKAYAMA, Tomofumi](https://orcid.org/0000-0003-1240-3571), [TATEYAMA, Yoshitaka](https://orcid.org/0000-0002-5532-6134), [OKADA, Masato](https://orcid.org/0000-0002-9040-8784) ## Rights ## Other metadata [Liquid electrolyte informatics using an exhaustive search with linear regression](https://mdr.nims.go.jp/datasets/f036da11-e329-46f1-bcb5-498ff5f11169) ## Fulltext abbreviation solvent name Ecoord (hartree) HOMO (eV) LUMO (eV) Dipole moment (Debye) Molecular weight PC Propylene carbonate -0.0915 -7.930 0.946 5.26 102.09 EC Ethylene carbonate -0.0891 -8.017 0.919 5.07 88.06 VC Vinylene carbonate -0.0825 -6.973 -0.137 4.37 86.05 VEC Vinyl ethylene carbonate -0.0918 -7.829 -0.720 5.28 114 FEC Fluoroethylene carbonate -0.0815 -8.468 0.493 4.49 106.05 DMC Dimethyl carbonate -0.0797 -7.774 1.115 0.34 90.08 DEC Diethyl carbonate -0.0839 -7.654 1.217 0.61 118.13 EMC Ethyl methyl carbonate -0.0818 -7.713 1.168 0.51 104.1 DAC Diallyl carbonate -0.0827 -7.419 -0.238 0.49 142.15 Dimethyl2,5-dioxahexanedioate Dimethyl 2,5-dioxahexanedioate -0.0793 -7.933 0.922 0.00 178.14 Diethyl 2,5-dioxahexanedioate Diethyl 2,5-dioxahexanedioate -0.0818 -7.856 0.990 0.00 206.19 Furan Furan -0.0506 -6.265 0.296 0.51 68.07 2,5-Dimethyl furane 2,5-Dimethyl furane -0.0582 -5.621 0.514 0.03 96.13 THF Tetrahydrofuran -0.0777 -6.832 1.380 1.43 72.11 2-MeTHF 2-Methyl tetrahydrofuran -0.0796 -6.535 1.454 1.54 86.13 THP Tetrahydropyran -0.0752 -6.711 1.537 1.30 86.13 DOL 1,3-Dioxolane -0.0689 -6.955 1.493 1.32 74.08 DIOX 1,4-Dioxane -0.0689 -6.483 1.773 0.00 88.11 12-Crown 4-ether 12-Crown 4-ether -0.1612 -6.655 1.965 0.00 176.21 18-Crown 6-ether 18-Crown 6-ether -0.1666 -6.491 1.674 0.00 264.32 DMM Dimethoxy methane -0.1027 -6.846 1.459 2.17 76.09 DME Dimethoxy ethane -0.0719 -6.863 1.669 0.10 90.12 DEE 1,2-Diethoxy ethane -0.0751 -6.839 1.665 0.00 118.17 Diglyme Diglyme -0.0713 -6.898 1.616 1.13 134.17 Triglyme Triglyme -0.0711 -6.907 1.610 0.00 178.18 Tetraglyme Tetraglyme -0.0710 -6.915 1.575 1.13 222.28 MA Methyl acetate -0.0829 -7.371 0.339 1.73 74.08 EA Ethyl acetate -0.0851 -7.304 0.380 1.88 88.11 PA Propyl acetate -0.0858 -7.299 0.385 1.94 102.13 iPA Isopropyl acetate -0.0859 -7.280 0.380 1.79 102.13 BA Butyl acetate -0.0862 -7.290 0.391 1.93 116.16 MFA Methyl difluoroacetate -0.0883 -8.032 -0.734 1.52 110.06 EFA Ethyl trifluoroacetate -0.0822 -8.259 -0.830 3.09 142.08 MP Methyl propionate -0.0832 -7.376 0.372 1.61 88.11 EP Ethyl propionate -0.0853 -7.310 0.414 1.76 102.13 PP Propyl propionate -0.0859 -7.304 0.418 1.83 116.16 MF Methyl formate -0.0840 -7.688 0.089 3.90 60.05 EF Ethyl formate -0.0864 -7.603 0.105 4.00 74.08 EB Ethyl butyrate -0.0866 -7.303 0.414 1.68 116.16 iPB Isopropyl butyrate -0.0876 -7.279 0.414 1.61 130.18 MiB Methyl Isobutyrate -0.0847 -7.299 0.294 1.67 102.13 MCA Methyl cyanoacetate -0.0934 -8.134 -0.371 5.22 99.09 VA Vinyl acetate -0.0871 -6.941 -0.496 3.66 86.09 GBL g-Butyro lactone -0.0905 -7.269 0.254 4.30 86.09 GVL g-Valero lactone -0.0926 -7.208 0.304 4.33 100.12 d-Valero lactone d-Valero lactone -0.0959 -7.092 0.155 4.46 100.12 e-Capro lactone e-Capro lactone -0.0960 -7.074 0.288 4.45 114.14 g-Hexano lactone g-Hexano lactone -0.0934 -7.186 0.314 4.39 114.14 g-Undeca lactone g-Undeca lactone -0.0945 -7.159 0.335 4.56 184.27 TMP Trimethyl phosphate -0.1037 -7.765 1.112 3.36 140.07 TEP Triethyl phosphate -0.1078 -7.650 1.130 3.43 182.15 Tri n-propyl phosphate Tri n-propyl phosphate -0.1091 -7.633 1.253 3.43 224.23 TOP Trioctyl phosphate -0.1103 -7.622 1.103 3.39 434.63 TPhP triphenyl phosphate -0.1097 -6.649 -0.566 3.16 326.28 NMP N-Methyl-2-pyrrolidone -0.1019 -6.421 0.842 3.61 99.13 DMF N,N-Dimethyl formamide -0.0975 -6.623 0.731 3.70 73.09 DMI 1,3-Dimethyl 2-Imidazolidinone -0.1034 -6.216 1.337 3.60 114.15 DMAC N,N-Dimethyl acetamide -0.1008 -6.411 0.800 3.55 87.12 3-Methyl-2-oxazolidinone 3-Methyl-2-oxazolidinone -0.1001 -6.805 1.066 4.76 101.1 Ethylene diamine Ethylene diamine -0.0776 -6.244 1.469 10.80 60.1 Pyridine Pyridine -0.0786 -6.985 -0.796 8.72 79.1 N-Methyl imidazole N-Methyl imidazole -0.0930 -6.135 0.640 7.99 82.1 Dimethyl sulfate Dimethyl sulfate -0.0800 -8.195 0.341 3.40 126.13 Dimethyl sulfite Dimethyl sulfite -0.0903 -7.416 -0.327 1.41 110.13 Dipropyl sulfite Dipropyl sulfite -0.0969 -7.292 -0.248 1.55 166.24 ES Ethylene sulfite -0.0845 -7.725 -0.823 3.12 108.12 Dimethyl sulfone Dimethyl sulfone -0.0972 -7.683 0.905 4.47 94.13 ethylmethyl sulfone ethylmethyl sulfone -0.0997 -7.567 0.889 4.38 108.16 Diphenyl sulfone Diphenyl sulfone -0.1054 -7.222 -1.538 5.08 218.27 Bis(4-Fluoro phenyl sulfone) Bis(4-Fluoro phenyl sulfone) -0.0998 -7.204 -1.610 3.49 254.25 SL Sulfolane -0.1016 -7.383 0.826 5.09 120.17 3-MeSL 3-Methyl sulfolane -0.1025 -7.366 0.737 5.09 134.2 Methanesulfonic acid methyl ester Methanesulfonic acid methyl ester -0.0871 -8.252 0.696 4.13 110.13 Benzen sulfonic acid methyl ester Benzen sulfonic acid methyl ester -0.0933 -7.618 -1.442 5.01 172.19 Trifluoromethane sulfonic acid methyl ester Trifluoromethane sulfonic acid methyl ester -0.0692 -8.981 0.016 3.21 164.1 PS 1,3-Propane sultone -0.0914 -7.917 0.549 5.47 122.14 BS 1,4-Butane sultone -0.0933 -8.017 0.410 5.38 136.17 DMSO Dimethyl sulfoxide -0.1080 -6.010 0.963 3.82 78.13 Diphenly disulfide Diphenly disulfide -0.0672 -6.111 -1.108 1.60 218.33 Dimethyl sulfide Dimethyl sulfide -0.0541 -5.895 1.107 1.49 62.13 Diethyl sulfide Diethyl sulfide -0.0593 -5.809 0.833 1.50 90.19 AN Acetonitrile -0.0749 -8.933 0.898 3.74 41.05 PN Propionitrile -0.0772 -8.802 0.587 3.83 55.08 Adiponitrile Adiponitrile -0.0722 -8.976 0.312 0.00 108.14 Valeronitrile Valeronitrile -0.0792 -8.704 0.728 4.06 83.13 Glutaronitrile Glutaronitrile -0.0704 -9.081 -0.136 3.72 94.12 Malononitrile Malononitrile -0.0614 -9.544 -0.510 3.62 66.06 Succinonitrile Succinonitrile -0.0654 -9.310 -0.097 0.00 80.09 Pimelonitrile Pimelonitrile -0.0744 -8.858 0.346 3.73 122.17 Suberonitrile Suberonitrile -0.0753 -8.789 0.497 0.00 136.19 Isobutyronitrile Isobutyronitrile -0.0789 -8.727 0.642 3.85 69.11 Biphenyl Biphenyl -0.0605 -6.236 -0.917 0.00 154.21 Succinic Anhydride Succinic Anhydride -0.0766 -7.794 -0.866 4.23 100.07 t-Butyl benzene t-Butyl benzene -0.0701 -6.580 -0.142 0.36 134.23 Naphthalene Naphthalene -0.0665 -5.977 -1.197 0.00 128.19 Cyclohexyl benzene Cyclohexyl benzene -0.0710 -6.543 -0.132 0.43 160.26 Benzo triazole Benzo triazole -0.0905 -6.694 -1.325 3.79 119.12 Thiophene Thiophene -0.0586 -6.474 -0.408 0.47 84.14 Toluene Toluene -0.0668 -6.571 -0.125 0.38 92.14 MEK Methyl ethyl ketone -0.0844 -6.601 -0.386 2.77 72.11 Benzene Benzene -0.0624 -6.893 -0.177 0.00 78.11 Fluoro benzene Fluoro benzene -0.0541 -6.805 -0.499 1.35 96.1 Hexafluoro benzene Hexafluoro benzene -0.0186 -7.483 -1.005 0.00 186.05