********> update.10 Author: Pengfei Li Date: 23 November 2019 Program: N/A Description: This fixes the Lennard-Jones parameters for +3 and +4 metal ions for TIP3P and TIP4P/EW water models. -------------------------------------------------------------------------------- dat/leap/parm/frcmod.ions234lm_126_tip3p | 48 +++++++++++++++--------------- dat/leap/parm/frcmod.ions234lm_hfe_tip3p | 48 +++++++++++++++--------------- dat/leap/parm/frcmod.ions234lm_hfe_tip4pew | 48 +++++++++++++++--------------- dat/leap/parm/frcmod.ions234lm_iod_tip3p | 48 +++++++++++++++--------------- 4 files changed, 96 insertions(+), 96 deletions(-) diff --git dat/leap/parm/frcmod.ions234lm_126_tip3p dat/leap/parm/frcmod.ions234lm_126_tip3p index 05e4612..66012ed 100644 --- dat/leap/parm/frcmod.ions234lm_126_tip3p +++ dat/leap/parm/frcmod.ions234lm_126_tip3p @@ -74,28 +74,28 @@ Sr2+ 1.810 0.22132374 CM set for TIP3P water from Li et al., JCTC, 2013, 9, Sm2+ 1.819 0.22878796 CM set for TIP3P water from Li et al., JCTC, 2013, 9, 2733 Ba2+ 2.019 0.40664608 CM set for TIP3P water from Li et al., JCTC, 2013, 9, 2733 Ra2+ 2.019 0.40664608 CM set for TIP3P water from Li et al., JCTC, 2013, 9, 2733 -Al3+ 1.369 0.01128487 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -Fe3+ 1.443 0.02387506 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -Cr3+ 1.415 0.01827024 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -In3+ 1.491 0.03625449 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -Tl3+ 1.571 0.06573030 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -Y3+ 1.630 0.09509276 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -La3+ 1.758 0.17997960 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -Ce3+ 1.782 0.19865859 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -Pr3+ 1.780 0.19707431 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -Nd3+ 1.724 0.15486311 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -Sm3+ 1.711 0.14571499 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -Eu3+ 1.716 0.14920231 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -Gd3+ 1.658 0.11129023 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -Tb3+ 1.671 0.11928915 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -Dy3+ 1.637 0.09900804 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -Er3+ 1.635 0.09788018 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -Tm3+ 1.647 0.10475707 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -Lu3+ 1.625 0.09235154 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -Hf4+ 1.600 0.07934493 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -Zr4+ 1.609 0.08389240 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -Ce4+ 1.766 0.18612361 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -U4+ 1.792 0.20665151 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -Pu4+ 1.752 0.17542802 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -Th4+ 1.770 0.18922704 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +Al3+ 1.297 0.00471279 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +Fe3+ 1.386 0.01357097 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +Cr3+ 1.344 0.00848000 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +In3+ 1.461 0.02808726 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +Tl3+ 1.513 0.04321029 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +Y3+ 1.602 0.08034231 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +La3+ 1.718 0.15060822 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +Ce3+ 1.741 0.16721338 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +Pr3+ 1.733 0.16134811 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +Nd3+ 1.681 0.12564307 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +Sm3+ 1.659 0.11189491 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +Eu3+ 1.666 0.11617738 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +Gd3+ 1.623 0.09126804 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +Tb3+ 1.630 0.09509276 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +Dy3+ 1.609 0.08389240 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +Er3+ 1.602 0.08034231 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +Tm3+ 1.602 0.08034231 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +Lu3+ 1.588 0.07351892 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +Hf4+ 1.499 0.03868661 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +Zr4+ 1.519 0.04525501 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +Ce4+ 1.684 0.12758274 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +U4+ 1.684 0.12758274 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +Pu4+ 1.662 0.11371963 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +Th4+ 1.708 0.14364160 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 diff --git dat/leap/parm/frcmod.ions234lm_hfe_tip3p dat/leap/parm/frcmod.ions234lm_hfe_tip3p index 6f9e6c8..5cfc2bf 100644 --- dat/leap/parm/frcmod.ions234lm_hfe_tip3p +++ dat/leap/parm/frcmod.ions234lm_hfe_tip3p @@ -74,28 +74,28 @@ Sr2+ 1.672 0.11991675 HFE set for TIP3P water from Li et al., JCTC, 2013, 9 Sm2+ 1.680 0.12499993 HFE set for TIP3P water from Li et al., JCTC, 2013, 9, 2733 Ba2+ 1.842 0.24821230 HFE set for TIP3P water from Li et al., JCTC, 2013, 9, 2733 Ra2+ 1.842 0.24821230 HFE set for TIP3P water from Li et al., JCTC, 2013, 9, 2733 -Al3+ 1.297 0.00471279 HFE set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -Fe3+ 1.386 0.01357097 HFE set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -Cr3+ 1.344 0.00848000 HFE set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -In3+ 1.461 0.02808726 HFE set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -Tl3+ 1.513 0.04321029 HFE set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -Y3+ 1.602 0.08034231 HFE set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -La3+ 1.718 0.15060822 HFE set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -Ce3+ 1.741 0.16721338 HFE set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -Pr3+ 1.733 0.16134811 HFE set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -Nd3+ 1.681 0.12564307 HFE set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -Sm3+ 1.659 0.11189491 HFE set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -Eu3+ 1.666 0.11617738 HFE set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -Gd3+ 1.623 0.09126804 HFE set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -Tb3+ 1.630 0.09509276 HFE set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -Dy3+ 1.609 0.08389240 HFE set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -Er3+ 1.602 0.08034231 HFE set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -Tm3+ 1.602 0.08034231 HFE set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -Lu3+ 1.588 0.07351892 HFE set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -Hf4+ 1.499 0.03868661 HFE set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -Zr4+ 1.519 0.04525501 HFE set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -Ce4+ 1.684 0.12758274 HFE set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -U4+ 1.684 0.12758274 HFE set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -Pu4+ 1.662 0.11371963 HFE set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -Th4+ 1.708 0.14364160 HFE set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +Al3+ 0.981 0.00000832 HFE set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +Fe3+ 1.082 0.00011017 HFE set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +Cr3+ 1.188 0.00089969 HFE set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +In3+ 1.202 0.00114198 HFE set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +Tl3+ 1.206 0.00122067 HFE set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +Y3+ 1.454 0.02639002 HFE set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +La3+ 1.628 0.09399072 HFE set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +Ce3+ 1.595 0.07688443 HFE set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +Pr3+ 1.568 0.06441235 HFE set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +Nd3+ 1.548 0.05605698 HFE set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +Sm3+ 1.522 0.04630154 HFE set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +Eu3+ 1.503 0.03994409 HFE set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +Gd3+ 1.495 0.03745682 HFE set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +Tb3+ 1.481 0.03336723 HFE set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +Dy3+ 1.468 0.02986171 HFE set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +Er3+ 1.431 0.02133669 HFE set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +Tm3+ 1.421 0.01937874 HFE set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +Lu3+ 1.421 0.01937874 HFE set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +Hf4+ 1.087 0.00012321 HFE set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +Zr4+ 1.139 0.00036479 HFE set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +Ce4+ 1.353 0.00941798 HFE set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +U4+ 1.209 0.00128267 HFE set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +Pu4+ 1.273 0.00339720 HFE set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +Th4+ 1.463 0.02858630 HFE set for TIP3P water from Li et al., JPCB, 2015, 119, 883 diff --git dat/leap/parm/frcmod.ions234lm_hfe_tip4pew dat/leap/parm/frcmod.ions234lm_hfe_tip4pew index 362f0e0..8247208 100644 --- dat/leap/parm/frcmod.ions234lm_hfe_tip4pew +++ dat/leap/parm/frcmod.ions234lm_hfe_tip4pew @@ -74,28 +74,28 @@ Sr2+ 1.606 0.08235966 HFE set for TIP4P\EW water from Li et al., JCTC, 2013 Sm2+ 1.606 0.08235966 HFE set for TIP4P\EW water from Li et al., JCTC, 2013, 9, 2733 Ba2+ 1.768 0.18767274 HFE set for TIP4P\EW water from Li et al., JCTC, 2013, 9, 2733 Ra2+ 1.768 0.18767274 HFE set for TIP4P\EW water from Li et al., JCTC, 2013, 9, 2733 -Al3+ 1.285 0.00401101 HFE set for TIP4P\EW water from Li et al., JPCB, 2015, 119, 883 -Fe3+ 1.375 0.01205473 HFE set for TIP4P\EW water from Li et al., JPCB, 2015, 119, 883 -Cr3+ 1.333 0.00743559 HFE set for TIP4P\EW water from Li et al., JPCB, 2015, 119, 883 -In3+ 1.450 0.02545423 HFE set for TIP4P\EW water from Li et al., JPCB, 2015, 119, 883 -Tl3+ 1.502 0.03962711 HFE set for TIP4P\EW water from Li et al., JPCB, 2015, 119, 883 -Y3+ 1.590 0.07447106 HFE set for TIP4P\EW water from Li et al., JPCB, 2015, 119, 883 -La3+ 1.707 0.14295367 HFE set for TIP4P\EW water from Li et al., JPCB, 2015, 119, 883 -Ce3+ 1.729 0.15845086 HFE set for TIP4P\EW water from Li et al., JPCB, 2015, 119, 883 -Pr3+ 1.722 0.15343866 HFE set for TIP4P\EW water from Li et al., JPCB, 2015, 119, 883 -Nd3+ 1.669 0.11803919 HFE set for TIP4P\EW water from Li et al., JPCB, 2015, 119, 883 -Sm3+ 1.647 0.10475707 HFE set for TIP4P\EW water from Li et al., JPCB, 2015, 119, 883 -Eu3+ 1.655 0.10948690 HFE set for TIP4P\EW water from Li et al., JPCB, 2015, 119, 883 -Gd3+ 1.612 0.08544204 HFE set for TIP4P\EW water from Li et al., JPCB, 2015, 119, 883 -Tb3+ 1.619 0.08912336 HFE set for TIP4P\EW water from Li et al., JPCB, 2015, 119, 883 -Dy3+ 1.597 0.07786298 HFE set for TIP4P\EW water from Li et al., JPCB, 2015, 119, 883 -Er3+ 1.590 0.07447106 HFE set for TIP4P\EW water from Li et al., JPCB, 2015, 119, 883 -Tm3+ 1.590 0.07447106 HFE set for TIP4P\EW water from Li et al., JPCB, 2015, 119, 883 -Lu3+ 1.577 0.06841702 HFE set for TIP4P\EW water from Li et al., JPCB, 2015, 119, 883 -Hf4+ 1.483 0.03393126 HFE set for TIP4P\EW water from Li et al., JPCB, 2015, 119, 883 -Zr4+ 1.503 0.03994409 HFE set for TIP4P\EW water from Li et al., JPCB, 2015, 119, 883 -Ce4+ 1.667 0.11679623 HFE set for TIP4P\EW water from Li et al., JPCB, 2015, 119, 883 -U4+ 1.667 0.11679623 HFE set for TIP4P\EW water from Li et al., JPCB, 2015, 119, 883 -Pu4+ 1.645 0.10359269 HFE set for TIP4P\EW water from Li et al., JPCB, 2015, 119, 883 -Th4+ 1.690 0.13150785 HFE set for TIP4P\EW water from Li et al., JPCB, 2015, 119, 883 +Al3+ 0.876 0.00000026 HFE set for TIP4P\EW water from Li et al., JPCB, 2015, 119, 883 +Fe3+ 0.984 0.00000907 HFE set for TIP4P\EW water from Li et al., JPCB, 2015, 119, 883 +Cr3+ 1.096 0.00015019 HFE set for TIP4P\EW water from Li et al., JPCB, 2015, 119, 883 +In3+ 1.110 0.00020260 HFE set for TIP4P\EW water from Li et al., JPCB, 2015, 119, 883 +Tl3+ 1.114 0.00022027 HFE set for TIP4P\EW water from Li et al., JPCB, 2015, 119, 883 +Y3+ 1.375 0.01205473 HFE set for TIP4P\EW water from Li et al., JPCB, 2015, 119, 883 +La3+ 1.553 0.05807581 HFE set for TIP4P\EW water from Li et al., JPCB, 2015, 119, 883 +Ce3+ 1.519 0.04525501 HFE set for TIP4P\EW water from Li et al., JPCB, 2015, 119, 883 +Pr3+ 1.492 0.03655251 HFE set for TIP4P\EW water from Li et al., JPCB, 2015, 119, 883 +Nd3+ 1.471 0.03064622 HFE set for TIP4P\EW water from Li et al., JPCB, 2015, 119, 883 +Sm3+ 1.445 0.02431873 HFE set for TIP4P\EW water from Li et al., JPCB, 2015, 119, 883 +Eu3+ 1.425 0.02014513 HFE set for TIP4P\EW water from Li et al., JPCB, 2015, 119, 883 +Gd3+ 1.417 0.01863432 HFE set for TIP4P\EW water from Li et al., JPCB, 2015, 119, 883 +Tb3+ 1.403 0.01619682 HFE set for TIP4P\EW water from Li et al., JPCB, 2015, 119, 883 +Dy3+ 1.389 0.01400886 HFE set for TIP4P\EW water from Li et al., JPCB, 2015, 119, 883 +Er3+ 1.350 0.00909668 HFE set for TIP4P\EW water from Li et al., JPCB, 2015, 119, 883 +Tm3+ 1.340 0.00808758 HFE set for TIP4P\EW water from Li et al., JPCB, 2015, 119, 883 +Lu3+ 1.340 0.00808758 HFE set for TIP4P\EW water from Li et al., JPCB, 2015, 119, 883 +Hf4+ 0.977 0.00000741 HFE set for TIP4P\EW water from Li et al., JPCB, 2015, 119, 883 +Zr4+ 1.031 0.00003240 HFE set for TIP4P\EW water from Li et al., JPCB, 2015, 119, 883 +Ce4+ 1.257 0.00270120 HFE set for TIP4P\EW water from Li et al., JPCB, 2015, 119, 883 +U4+ 1.105 0.00018227 HFE set for TIP4P\EW water from Li et al., JPCB, 2015, 119, 883 +Pu4+ 1.172 0.00067804 HFE set for TIP4P\EW water from Li et al., JPCB, 2015, 119, 883 +Th4+ 1.370 0.01141046 HFE set for TIP4P\EW water from Li et al., JPCB, 2015, 119, 883 diff --git dat/leap/parm/frcmod.ions234lm_iod_tip3p dat/leap/parm/frcmod.ions234lm_iod_tip3p index 49f116d..561edd2 100644 --- dat/leap/parm/frcmod.ions234lm_iod_tip3p +++ dat/leap/parm/frcmod.ions234lm_iod_tip3p @@ -58,28 +58,28 @@ Ca2+ 1.608 0.08337961 IOD set from Li et al., JCTC, 2013, 9, 2733 Sn2+ 1.738 0.16500296 IOD set from Li et al., JCTC, 2013, 9, 2733 Sr2+ 1.753 0.17618319 IOD set from Li et al., JCTC, 2013, 9, 2733 Ba2+ 1.913 0.31060194 IOD set from Li et al., JCTC, 2013, 9, 2733 -Al3+ 1.369 0.01128487 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -Fe3+ 1.443 0.02387506 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -Cr3+ 1.415 0.01827024 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -In3+ 1.491 0.03625449 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -Tl3+ 1.571 0.06573030 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -Y3+ 1.630 0.09509276 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -La3+ 1.758 0.17997960 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -Ce3+ 1.782 0.19865859 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -Pr3+ 1.780 0.19707431 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -Nd3+ 1.724 0.15486311 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -Sm3+ 1.711 0.14571499 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -Eu3+ 1.716 0.14920231 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -Gd3+ 1.658 0.11129023 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -Tb3+ 1.671 0.11928915 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -Dy3+ 1.637 0.09900804 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -Er3+ 1.635 0.09788018 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -Tm3+ 1.647 0.10475707 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -Lu3+ 1.625 0.09235154 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -Hf4+ 1.600 0.07934493 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -Zr4+ 1.609 0.08389240 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -Ce4+ 1.766 0.18612361 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -U4+ 1.792 0.20665151 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -Pu4+ 1.752 0.17542802 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 -Th4+ 1.770 0.18922704 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +Al3+ 1.297 0.00471279 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +Fe3+ 1.386 0.01357097 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +Cr3+ 1.344 0.00848000 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +In3+ 1.461 0.02808726 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +Tl3+ 1.513 0.04321029 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +Y3+ 1.602 0.08034231 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +La3+ 1.718 0.15060822 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +Ce3+ 1.741 0.16721338 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +Pr3+ 1.733 0.16134811 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +Nd3+ 1.681 0.12564307 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +Sm3+ 1.659 0.11189491 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +Eu3+ 1.666 0.11617738 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +Gd3+ 1.623 0.09126804 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +Tb3+ 1.630 0.09509276 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +Dy3+ 1.609 0.08389240 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +Er3+ 1.602 0.08034231 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +Tm3+ 1.602 0.08034231 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +Lu3+ 1.588 0.07351892 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +Hf4+ 1.499 0.03868661 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +Zr4+ 1.519 0.04525501 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +Ce4+ 1.684 0.12758274 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +U4+ 1.684 0.12758274 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +Pu4+ 1.662 0.11371963 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883 +Th4+ 1.708 0.14364160 IOD set for TIP3P water from Li et al., JPCB, 2015, 119, 883