3

AM1* Parameters for Vanadium and Chromium

Hakan Kayı and Timothy Clark

ComputerChemieCentrum and Interdisciplinary Center for Molecular Materials, FriedrichAlexanderUniversität ErlangenNürnberg, Nägelsbachstraße 25, 91052 Erlangen, Germany

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Supplementary Material

Page
Table S1 / Sources and calculation details for the heats of formation used to parameterize. / 2
Table S2 / Sources and calculation details for the ionization potentials and dipole moments used to parameterize. / 6
Table S3 / Sources and calculation details for the geometrical variables used to parameterize. / 7
References / 15


Table S1: Sources and calculation details for the heats of formation used to parameterize.

Heat of Formation for Vanadium Containing Compounds
Compound / Target(kcal/mol) / Source / Total Energy (a.u.)
V– / 110.8 / S1
V / 122.9 / S2
V+ / 277.4 / S3
V2 / 187.4 / S4
VH / 125.9 / S5
VH2 / 72.4 / S6 / -72.4091675
V(CO)3– / -62.2 / S1
V(CO)4– / -129.0 / S1
V(CO)5– / -186.6 / S1
V(CO)6– / -265.3 / S3
VC10H10 (Bicyclopentadienyl vanadium) / 48.6 / S1
VC12H12 (Dibenzene vanadium) / 25.6 / S1
VC14H22 (COGXOL) / 28.7 / S3
VC4O10 (AOXOVA) / -409.0 / S3
VC4H2O10 (AOXVAN10) / -541.4 / S3
VC4H4O10 (DABKEW) / -498.7 / S3
VC6H6O10 (AJUJEU) / -551.0 / S3
VC6H15O4 (Vanadium(V) tri-ethoxide oxide) / -242.5 / S1
VC10H14O5 (Vanadium(V)diacetylacetonate oxide) / -293.0 / S7
VC11H12O (BEYRIG) / 1.5 / S3
VC12H8O52– (BOBWOE) / -244.4 / S3
VC12H10O2+ (CCPZRB) / 88.2 / S3
VC14H14O4+ (BOBHIJ) / -20.4 / S3
VC18H12O62– (BOBWEU) / -275.3 / S3
VN / 125.0 / S1
V(NH3)62+ / 238.8 / S3
V(CN)5 / 270.2 / S3
VC10N2H12O8 (Vanadium(III) EDTA) / -401.6 / S3
VC12N6H182+ (BEQQIX) / 370.1 / S3
VC14N3H13O5 (CAGSAE) / -206.6 / S3
VC18N2H12O4– (BALLIJ) / -190.2 / S3
VC30N6H24 (DPYRDV) / 132.2 / S3
V2C22N4H20O8 (CEKHUV) / -352.9 / S3
VO / 30.5 / S1
VO– / 4.7 / S1
VO2 / -55.6 / S1
VO2– / -101.8 / S1
VO3– / -167.5 / S1
V(H2O)63+ (COLNUM) / 378.2 / S3
V(H2O)62+ / 30.9 / S3
VF / -19.8 / S6 / -171.1592996
VF2– / -168.0 / S1
VF3 / -201.0 / S3
VF3– / -247.0 / S1
VF4– / -380.9 / S1
VF5 / -348.7 / S3
VF5– / -446.0 / S1
VOF– / -113.0 / S1
VOF2– / -221.0 / S1
VAlH2 / 99.1 / S6 / -74.4355365
HVAlH2 / 109.6 / S6 / -75.0078051
VSiH3 / 89.0 / S6 / -76.9321685
HVSiH3 / 89.2 / S6 / -77.5208394
VPH2 / 66.2 / S6 / -78.9774023
HVPH2 / 65.7 / S6 / -79.5693649
VP / 95.0 / S6 / -77.7365178
VS+ / 218.0 / S6 / -81.1438874
VSH / 42.7 / S6 / -82.0196618
HVSH / 42.9 / S6 / -82.6095907
VC4H8S5 (CUSPOV) / -28.8 / S3
VC4H8S4O (CAVWAX) / -110.6 / S3
VC9H15S6O4 (BIRYOO10) / -209.8 / S3
VC10H11SO3 (CUDNIY) / -109.0 / S3
VC12H18N2O2S (BAWBUW) / -125.3 / S3
VCl / 13.1 / S6 / -86.2685371
VOCl– / -74.0 / S1
V(C5H5)2Cl (DCPVCL) / 4.3 / S3
VCl2 / -58.3 / See text
VCl2– / -58.8 / S6* / -1864.3710759
VCl3 / -72.8 / S3
VCl3– / -136.0 / S1
VC20N2H24Cl3O (AFUGAJ) / -98.0 / S3
VCl4 / -126.0 / S8
VCl5 / -131.2 / S3
V2Cl6 / -170.2 / S3
V2Cl9– (DOTPAD) / -350.1 / S3
VOCl2– / -141.0 / S1
HVTi / 153.0 / S6 / -129.8376065
VCr / 141.7 / S6 / -157.5387013
VCu / 147.5 / S6 / -267.3577982
HVCu / 112.1 / S6 / -268.0036394
VZn / 125.3 / S6 / -136.7906679
HVZn / 97.0 / S6 / -137.4260840
VBr3 / -43.5 / S3
VBr4 / -80.5 / S9
VBr4+ / 91.5 / S3
VBr4O– / -211.6 / S3
V2Br4 / -27.3 / S3
HVZr / 173.6 / S6 / -118.3131349
VMo / 190.5 / S6 / -138.7157880
HVMo / 205.6 / S6 / -139.2808812
VI / 76.0 / S6 / -82.6283289
VI3 / 6.2 / S3
VI4 / -29.3 / S9
VI5 / -8.2 / S3
Heats of Formation for Chromium Containing Compounds
Cr– / 79.4 / S1
Cr / 95.0 / S1
Cr+ / 251.0 / S10
Cr2+ / 631.0 / S10
Cr3+ / 1345.0 / S10
Cr4+ / 2479.0 / S10
Cr5+ / 4081.0 / S10
Cr6+ / 6171.0 / S10
Cr2 / 148.0 / S11
Cr2– / 144.8 / S1
CrH / 99.9 / S6 / -86.8530337
CrH2 / 109.2 / S6 / -87.4309525
Cr(Cp)2 / 59.6 / S1
Cr(C6H6)2 / 56.0 / S1
CrN / 120.7 / S1
Cr(NH3)62+ / 279.1 / S3
CrN6C12H303+ (SUKFEJ) / 597.6 / S3
CrO / 45.0 / S1
CrO– / 23.9 / S1
CrO2 / -18.0 / S1
CrO2– / -70.0 / S1
CrO3 / -70.0 / S1
CrO3– / -158.4 / S1
CrO42– / -186.0 / S1
HCrO3– / -270.5 / S1
Cr(H2O)62+ / 58.1 / S3
Cr(CO)3 / -44.0 / S1
Cr(CO)4 / -102.0 / S1
Cr(CO)4– / -66.1 / S1
CrC4H4O10– (KOXACR) / -545.7 / S3
Cr(CO)5 / -154.0 / S1
Cr(CO)6 / -218.0 / S1
Cr(C2O4)33– (AMOXCR) / -547.4 / S3
Cr(CO)3(C6H6) / -83.7 / S1
Cr(CO)3C7H8 / -91.5 / S1
Cr(CO)3(C6H5CH3) / -90.6 / S1
Cr(CO)3(C6H5-CHO) / -114.0 / S1
Cr(CO)3(Ph-O-Me) / -117.0 / S1
Cr(CO)4(C7H8) / -73.4 / S1
CrC12H12O3 (1,3,5-Trimethylbenzene chromium tricarbonyl) / -111.4 / S1
Cr(CO)3C10H8 / -61.7 / S1
CrC15H18O3 (Hexamethylbenzene chromium tricarbonyl) / -134.2 / S1
CrC16H36O4 (Cr(O-t-butyl)4) / -309.6 / S1
Cr2C8H12O8 (Chromium diacetate dimer) / -476.5 / S1
Cr2(CO)102– / -423.9 / S3
Cr(NO)4 / -32.6 / S3
CrC10NH5O5 (Cr(CO)5(Py)) / -150.4 / S1
CrC10NH10O5 (Cr(CO)5(Piperidine) / -200.0 / S1
Cr(CO)3(C6H5-NMe2) / -80.4 / S1
CrC14N2H10O4 (Cr(CO)4(Py)2) / -92.7 / S1
CrC14N2H20O4 (Cr(CO)4(Piperidine)2) / -189.0 / S1
(Cp)2Cr2(NO)4 / -29.0 / S3
Cr2C24N4H24O4 (Tetrakis(μ-(6-methyl-2(1H)-pyridinato) dichromium)) / -189.1 / S1
CrF / 9.7 / S6 / -186.1920837
CrF– / -52.3 / S1
CrF2 / -79.0 / S6 / -286.120597
CrF2– / -152.2 / S1
CrF3 / -157.3 / S6 / -386.0330932
CrF3– / -255.9 / S1
CrF4– / -343.4 / S1
CrF5– / -417.2 / S1
CrF63– / -249.8 / S3
CrOF / 15.5 / S6 / -261.2626954
CrOF– / -88.0 / S1
CrO2F / -131.8 / S6 / -336.5772531
CrO2F– / -173.0 / S1
CrOF2 / -148.9 / S6 / -361.3155391
CrOF2– / -196.0 / S1
CrO2F2 / -219.6 / S3
CrF5H2O2– (YASHAB) / -421.0 / S3
Cr2F93– (OCOLIB) / -601.3 / S3
CrC2N2H12O2F2+ (BUTDAV) / -142.2 / S3
CrCl / 42.6 / S6 / -101.3011633
CrCl– / -35.0 / S1
CrCl2 / -5.6 / S6 / -116.3257038
CrCl2– / -74.0 / S1
CrOCl / -59.2 / S6 / -176.5450199
CrOCl– / -55.0 / S1
CrO2Cl / -92.4 / S6 / -251.6754561
CrO2Cl– / -127.0 / S1
CrOCl2 / -79.6 / S6 / -191.5273907
CrOCl2– / -131.0 / S1
CrCl2O2 / -127.0 / S12
CrCl3 / -33.6 / S6 / -131.3190063
CrCl4 / -110.7 / S3
Cr(CO)4ClC2H3 (CATYOL) / -134.9 / S3
CrC10H15Cl2O (AFEHIC) / -126.0 / S3
CrC4N3H13Cl3 (AMZCCR) / -106.2 / S3
CrAlH2 / 216.6 / S6 / -89.3282671
HCrAlH2 / 264.3 / S6 / -89.8438126
CrSiH3 / 204.9 / S6 / -91.8275907
HCrSiH3 / 199.6 / S6 / -92.4290243
Cr2PH / 195.0 / S6 / -179.6745491
HCrPH2 / 158.5 / S6 / -94.5018091
Cr(PF3)6 / -1430.9 / S1
CrS / 116.6 / S6 / -96.3852415
CrSH / 149.9 / S6 / -96.9287847
HCrSH / 159.3 / S6 / -97.5077392
CrS4C4H82– (CUWLIP) / -1.2 / S3
CrBr / 147.7 / S6 / -99.3638658
CrBr2 / 148.4 / S6 / -112.5467454
CrTi / 253.3 / S6 / -144.1662948
CrNi / 105.4 / S6 / -255.5700423
CrCu / 232.3 / S6 / -282.302293
CrZn / 249.4 / S6 / -151.6727793
CrZr / 248.8 / S6 / -132.682909
CrMo / 271.6 / S6 / -153.6671978
CrI / 135.6 / S6 / -97.6130493

Table S2: Sources and calculation details for the ionization potentials and dipole moments used to parameterize.

Koopmans' Theorem Ionization Potentials for Vanadium Containing Compounds
Compound / Target(eV) / Source
VCp2 / 6.81 / S1
VN / 8.00 / S1
VO / 7.24 / S1
VO2 / 12.70 / S1
V(CO)6 / 7.52 / S1
VOF3 / 13.88 / S1
VS / 8.40 / S1
VClO2 / 7.70 / S13
VOCl3 / 11.84 / S1
VBrO2 / 7.40 / S13
VIO2 / 6.80 / S13
VI3 / 6.36 / S13
Koopmans' Theorem Ionization Potentials for Chromium Containing Compounds
CrCp2 / 5.70 / S1
Cr(C6H6)2 / 5.40 / S1
Cr(CO)3(C6H5CH3) / 6.60 / S1
Cr(CO)3C7H8 / 6.90 / S1
CrC12H12O3 (1,3,5-Trimethylbenzene chromium tricarbonyl) / 7.20 / S1
CrC15H18O3 (Hexamethylbenzene chromium tricarbonyl) / 6.40 / S1
Cr(CO)3(C6H5-NMe2) / 7.38 / S1
Cr(CO)3(Ph-O-Me) / 7.38 / S1
CrC10NH5O5 (Cr(CO)5(Py)) / 7.30 / S1
Cr(CO)6 / 8.20 / S1
Cr2C24N4H24O4 (Tetrakis(μ-(6-methyl-2(1H)-pyridinato) dichromium)) / 6.50 / S1
Cr2C8H12O8 (Chromium diacetate dimer) / 8.00 / S1
CrCl2 / 9.40 / S1
CrF / 9.30 / S1
CrF2 / 10.60 / S1
CrO2F2 / 12.91 / S1
CrF3 / 12.50 / S1
CrBr2 / 9.30 / S1
Dipole Moments for Vanadium Containing Compounds
Compound / Target(Debye) / Source
VN / 6.28 / S6
VO / 3.10 / S14
VF / 4.00 / S13
VO2F / 3.51 / S13
VOF3 / 0.25 / S6
VCl / 4.82 / S13
VClO2 / 3.38 / S13
VOCl3 / 0.57 / S6
VBr / 5.02 / S13
VBrO2 / 3.29 / S13
VIO2 / 3.32 / S13
Dipole Moments for Chromium Containing Compounds
CrF / 3.71 / S13
CrO2F2 / 0.02 / S13
CrCl / 4.55 / S13
CrCl2O2 / 0.76 / S13
CrBr / 4.41 / S13
CrI / 4.37 / S13

Table S3: Sources and calculation details for the geometrical variables used to parameterize.

Geometrical Variables for Vanadium Containing Compounds
Compound / Variable / Target / Source
VH / V-H / 1.72 / S6
VH2 / V-H / 1.78 / S6
VH3 / V-H / 1.67 / S6
H-V-H / 120.0 / S6
VC10H10 (Bicyclopentadienyl vanadium) / V-C / 2.28 / S15
VC10H10 (CPNDYV) / V-C / 2.24 / S16
VC12H12 (Dibenzene vanadium) / V-C / 2.21 / S6
VC12H12 (CPLHLV01) / V-C(Cp) / 2.25 / S16
V-C(C6) / 2.18 / S16
VC14H22 (COGXOL) / V-C1 / 2.20 / S16
V-C2 / 2.24 / S16
C-V-C / 162.0 / S16
V-C3 / 2.24 / S16
VN / V#N / 1.61 / S12
V(CN)5 / V-C / 1.97 / S3
V(NH3)62+ / V-N / 2.27 / S3
VC12N6H182+ (BEQQIX) / V-N / 2.11 / S16
N-C / 1.12 / S16
C-C / 1.45 / S16
VC30N6H24 (DPYRDV) / V-N / 2.10 / S16
N-V-N / 79.8 / S16
VO / V-O / 1.59 / S17
VO– / V-O / 1.64 / S6
VO2 / V-O / 1.59 / S3
O-V-O / 110.0 / S3
VO2– / V-O / 1.64 / S6
VO3– / V-O / 1.64 / S6
VO(H2O)5 / V=O / 1.59 / S18
V-O(eq) / 2.02 / S18
V-O(ax) / 2.22 / S18
V(H2O)63+ (COLNUM) / V-O / 1.99 / S16
V(H2O)62+ / V-O / 2.16 / S3
VCH5O3 (Methylvanadium(V)oxidehydroxide) / V-C / 2.03 / S3
V=O / 1.59 / S3
V-O / 1.79 / S3
V(CO)3– / V-C / 1.94 / S6
C-V-C / 120.0 / S6
V(CO)4– / V-C / 1.99 / S6
C-V-C / 90.0 / S6
V(CO)5– / V-C / 1.96 / S6
V-C / 1.94 / S6
C-V-C / 120.0 / S6
C-V-C / 180.0 / S6
VC11H12O (BEYRIG) / V-O / 1.96 / S16
V-C(Cp) / 2.26 / S16
V-C(O) / 2.09 / S16
VC32N4H34O (CAKMAC10) / V=O / 1.58 / S16
V-N / 2.03 / S16
O-V-N / 106.0 / S16
VC12H10O2+ (CCPZRB) / V-C / 1.95 / S16
C-O / 1.15 / S16
V-C(Cp) / 2.24 / S16
VC14H14O4+ (BOBHIJ) / V-C / 1.93 / S16
C-O / 1.18 / S16
VC18N2H12O4– (BALLIJ) / V=O / 1.64 / S16
V-O / 1.97 / S16
V-N / 2.31 / S16
O=V-O / 95.7 / S16
O=V-N / 163.0 / S16
VC10H14O5 (ACACVO) / V-O / 1.56 / S16
V-O(C) / 1.97 / S16
O-V-O / 104.5 / S16
VC12H8O52– (BOBWOE) / V-O / 1.96 / S16
V=O / 1.61 / S16
O-V-O / 83.0 / S16
O-V=O / 104.0 / S16
VC15NH19O5 (CUCWUS) / V=O / 1.57 / S16
V-O / 2.01 / S16
V-N / 2.48 / S16
O=V-O / 98.2 / S16
VC14N3H13O5 (CAGSAE) / V-O / 1.59 / S16
V-O(C) / 1.99 / S16
V-N / 2.33 / S16
V-N' / 2.11 / S16
O-V-O / 101.1 / S16
V(CO)6 / V-C / 2.01 / S19
V(CO)6– / V-C / 1.93 / S16
C-O / 1.14 / S16
C-V-C / 180.0 / S6
C-V-C / 90.0 / S6
VC18H12O62– (BOBWEU) / V-O / 1.92 / S16
O-V-O / 80.5 / S16
VC10N2H12O8 (Vanadium(III) EDTA) / V-N / 2.19 / S3
V-O / 2.03 / S3
N-V-N / 87.3 / S3
VC4O103– (AOXOVA) / V=O / 1.65 / S16
V-O / 1.99 / S16
O=V=O / 103.8 / S16
O-V=O / 95.3 / S16
VC4H4O10– (DABKEW) / V-O(H2) / 1.97 / S16
V-O(C2O3) / 2.00 / S16
O-V-O / 90.2 / S16
VC6H6O102– (AJUJEU) / V-O / 2.00 / S6
O-V-O / 87.2 / S6
V=O / 1.59 / S6
VF / V-F / 1.76 / S3
C6H5VF– / V-C / 2.18 / S6
V-F / 1.93 / S6
VO2F / V-F / 1.77 / S3
V=O / 1.61 / S3
VF2– / V-F / 1.89 / S6
VF3 / V-F / 1.75 / S20
F-V-F / 120.0 / S20
VF3– / V-F / 1.84 / S6
VOF3 / V-O / 1.57 / S15
V-F / 1.73 / S15
VOF3 / O-V-F / 107.5 / S15
VF4– / V-F / 1.83 / S6
VF5 / V-F(ax) / 1.73 / S17
V-F(eq) / 1.71 / S17
VF5– / V-F / 1.76 / S6
V-F / 1.83 / S6
VF6 / V-F / 1.81 / S3
VAlH2 / V-Al / 2.67 / S6
VSiH3 / V-Si / 2.62 / S6
VP / V#P / 2.14 / S6
VPH2 / V-P / 2.46 / S6
VC12P2H24 (DACFUI) / V-P / 2.46 / S16
P-V-P / 81.1 / S16
V-C(H3) / 2.22 / S16
V-C(C4) / 2.30 / S16
VS+ / V-S / 2.03 / S21
VSH / V-S / 2.32 / S6
HVSH2 / V-S / 2.35 / S6
VC12N2H18SO2 (BAWBUW) / V-S / 2.07 / S16
V-O / 1.95 / S16
S-V-O / 109.6 / S16
V-N / 2.03 / S16
VC10H11SO3 (CUDNIY) / V-S / 2.47 / S16
V-C(O) / 1.88 / S16
V-C(Cp) / 2.23 / S16
VC20N4H16SO5 (ASAVAR) / V-O / 1.58 / S16
V-O' / 1.96 / S16
O-V-O' / 105.0 / S16
V-N / 2.10 / S16
V(PH2)(NH2)(SH) / V-P / 2.45 / S3
V-N / 1.85 / S3
V-S / 2.28 / S3
VC4H8S4O2– (CAVWAX) / V=O / 1.63 / S16
V-S / 2.38 / S16
O=V-S / 104.0 / S16
VC4H8S5 (CUSPOV) / V-S / 2.35 / S16
S-V-S / 85.8 / S16
V=S / 2.10 / S16
VC9H15S6O4 (BIRYOO10) / V-S / 2.47 / S16
S-V-S / 69.1 / S16
V-S / 2.62 / S16
V=O / 1.58 / S16
V(C5H5)2Cl (DCPVCL) / V-Cl / 2.39 / S16
V-C / 2.27 / S16
VClO2 / V-Cl / 2.19 / S3
V=O / 1.60 / S3
VC11P2H23Cl2 (CECKIE) / V-Cl / 2.40 / S16
Cl-V-Cl / 126.1 / S16
V-P / 2.51 / S16
V-C / 2.31 / S16
VC12P4H32Cl2 (DAJDOH) / V-Cl / 2.44 / S16
V-P / 2.50 / S16
Cl-V-P / 88.2 / S16
VCl2– / V-Cl / 2.35 / S6
VCl3 / V-Cl / 2.15 / S3
VCl3– / V-Cl / 2.29 / S6
VCl3O / V-O / 1.57 / S15
V-Cl / 2.14 / S15
O-V-Cl / 111.3 / S15
VC20N2H24Cl3O (AFUGAJ) / V-Cl / 2.32 / S16
Cl-V-Cl / 170.9 / S16
V-O / 2.12 / S16
V-N / 2.13 / S16
VCl4 / V-Cl / 2.14 / S22
VCl4O– / V-O / 1.56 / S23