Table B.1
Additional thermochemical data not included in Burcat & Ruscic (2005). ΔfH⊖(0 K) is given in kJ/mol.
ΔfH⊖(0 K) | NASA 7-polynomial coefficients | source | Ref. | |||||||
---|---|---|---|---|---|---|---|---|---|---|
SiH+ | 1146.2 | 3.7397(+00) | 7.8649(-04) | -5.0816(-07) | 1.8261(-10) | -2.1808(-14) | 1.3663(+05) | 4.8601(-01) | GGchem | (1) |
3.8119(+00) | 5.6816(-04) | -2.3534(-06) | 3.8922(-11) | 2.8413(-12) | 1.3686(+05) | 5.7500(-01) | ||||
SiO+ | 1012.2 | 4.2399(+00) | 8.1021(-04) | -6.9523(-07) | 2.7118(-10) | -3.6990(-14) | 1.1977(+05) | 6.1025(-01) | GGchem | (2) |
4.4826(+00) | -7.2246(-03) | 1.1014(-05) | 3.3442(-09) | -8.9184(-12) | 1.2068(+05) | 2.3318(+00) | ||||
SiH | 374.9 | 3.9266 (+00) | -7.2246(-03) | -5.6154(-07) | 3.3442(-09) | -8.9184(-12) | 4.3788(+04) | 7.0652(-01) | GGchem | (1) |
4.0128(+00) | -1.1455(-04) | -L.9727(-06) | 2.0099(-09) | 7.7663(-13) | 4.4090(+04) | 9.6061(-01) | ||||
SiH2 | 256.3 | 4.1455(+00) | 2.5229(-03) | -5.2877(-07) | -3.5792(-11) | 1.4343(-14) | 3.0656(+04) | -1.8131(+00) | GGchem | (1) |
3.9131(+00) | 2.1045(-02) | -3.4354(-05) | -1.7474(-08) | 4.1820(-11) | 2.9408(+04) | -5.9422(+00) | ||||
SiO | -103.0 | 4.2327(+00) | 6.9584(-04) | -6.8842(-07) | 2.5568(-10) | -29617(-14) | -1.3716(+04) | 5.1913(-01) | GGchem | (1) |
4.3199(+00) | 1.4703(-03) | -5.5197(-06) | -5.1887(-10) | 6.2555(-12) | -1.3451(+04) | 4.3637(-01) | ||||
SiS | 103.4 | 4.4492(+00) | 6.9759(-04) | -8.2768(-07) | 3.1546(-10) | -3.6221(-14) | 1.1098(+04) | 8.7450(-01) | GGchem | (1) |
4.5105(+00) | 1.8334(-03) | -4.9706(-06) | -1.1222(-09) | 5.2802(-12) | 1.1289(+04) | 6.7797(-01) | ||||
SiN | 370.7 | 4.2963(+00) | 8.7486(-04) | -7.1119(-07) | 2.7522(-10) | -3.2824(-14) | 4.3000(+04) | 5.5546(-01) | GGchem | (1) |
4.4628(+00) | -2.8399(-03) | 2.3260(-06) | 5.7339(-09) | -5.8556(-12) | 4.3526(+04) | 1.2827(+00) | ||||
HS+ | 1152.3 | 3.8260(+00) | 6.2009(-04) | -5.6669(-07) | 2.3006(-10) | -2.7417(-14) | 1.3714(+05) | 7.3004(-01) | GGchem | (2) |
3.9039(+00) | -2.6695(-03) | 4.9694(-06) | 2.8348(-09) | -6.6726(-12) | 1.3748(+05) | 1.4508(+00) | ||||
SO+ | 1007.0 | 4.3648(+00) | -3.8229(-03) | -6.0510(-07) | 2.4293(-10) | -7.8562(-12) | 1.1944(+05) | 1.0572(+00) | GGchem | (2) |
4.4932(+00) | -3.8229(-03) | 5.7056(-06) | 4.1887(-09) | -7.8562(-12) | 1.1994(+05) | 1.9966(+00) | ||||
SiH2+ | 1161.9 | 3.9586(+00) | 2.5888(-03) | -4.7539(-07) | -6.5668(-11) | 1.7826(-14) | 1.3965(+05) | -2.0336(+00) | Ecorr | (3) |
3.7122(+00) | 2.1728(-02) | -3.4735(-05) | -1.9445(-08) | 4.3884(-11) | 1.3833(+05) | -6.3278(+00) | ||||
SiH3+ | 998.9 | 5.9001(+00) | 3.9686(-03) | -1.5027(-06) | 25108(-10) | -1.5389(-14) | 1.1743(+05) | -8.0346(+00) | Ecorr | (3) |
2.0650(+00) | 1.8174(-02) | -2.6340(-05) | 2.2832(-08) | -8.1296(-12) | 1.1842(+05) | 1.1172(+01) | ||||
SiH5+ | 924.0 | 6.5037(+00) | 8.9121(-03) | -3.3100(-06) | 5.4608(-10) | -3.3178(-14) | 1.0703(+05) | -1.6332(+01) | Ecorr | (3) |
8.4057(-01) | 24498(-02) | -1.9429(-05) | 7.6657(-09) | -9.5662(-13) | 1.0867(+05) | 1.3119(+01) | ||||
SiOH+ | 655.6 | 4.2646(+00) | 25640(-03) | -6.0227(-07) | -2.2472(-11) | 1.3501(-14) | 7.8735(+04) | -2.2210(+00) | Ecorr | (3) |
4.0193(+00) | 2.3313(-02) | -3.8282(-05) | -2.1974(-08) | 4.9363(-11) | 7.7380(+04) | -6.8520(+00) | ||||
HSiS* | 1014.3 | 4.2623(+00) | 7.6347(-04) | -7.7431(-07) | 2.8559(-10) | -3.2738(-14) | 1.2033(+05) | 6.5399(-01) | Ecorr | (3) |
4.3096(+00) | 2.5161(-03) | -5.3514(-06) | -3.0933(-09) | 7.3449(-12) | 1.2045(+05) | 2.9236(-01) | ||||
HSO2+ | 603.8 | 5.1973(+00) | 1.7452(-03) | -5.7868(-07) | 7.8590(-11) | -3.1856(-15) | 7.0054(+04) | -2.0518(+00) | Ecorr | (3) |
3.4739(+00) | 2.9657(-03) | 8.0882(-06) | -1.5627(-08) | 7.8274(-12) | 7.0645(+04) | 7.5831(+00) | ||||
H3S+ | 803.4 | 2.7918(+00) | 3.6635(-03) | -1.1747(-06) | 1.6696(-10) | -8.1883(-15) | 9.4966(+04) | 6.5587(+00) | Ecorr | (3) |
3.9193(+00) | -1.1964(-03) | 7.8335(-06) | -9.0353(-09) | 4.2070(-12) | 9.4729(+04) | 1.1461(+00) | ||||
HN2+ | 1040.5 | 5.4526(+00) | 1.3969(-03) | -4.9263(-07) | 7.8601(-11) | -4.6076(-15) | 1.2371(+05) | 4.7312(+00) | PA = 493.8 kJ/mol | (4) |
6.0310(+00) | -1.2366(-04) | -5.0300(-07) | 2.4353(-09) | -1.4088(-12) | 1.2358(+05) | 1.8268(+00) | ||||
H2S+ | 996.1 | 4.7879(-01) | 3.5976(-03) | -1.2280(-06) | 1.9683(-10) | -1.1672(-14) | 1.1858(+05) | 1.8500(+01) | IP = 10.457 eV | (4) |
1.6202(+00) | -1.8791(-03) | 8.2143(-06) | -7.0643(-09) | 2.1423(-12) | 1.1841(+05) | 1.3253(+01) | ||||
SiS+ | 1124.6 | 1.9492(+00) | 6.9759(-04) | -8.2768(-07) | 3.1546(-10) | -3.6221(-14) | 1.3404(+05) | 1.2595(+01) | IP = 10.53 eV | (4) |
2.0105(+00) | 1.8334(-03) | -4.9706(-06) | -1.1222(-09) | 5.2802(-12) | 1.3423(+05) | 1.2399(+01) | ||||
HN2O+ | 1069.2 | 7.3231(+00) | 2.6270(-03) | -9.5851(-07) | 1.6001(-10) | -9.7752(-15) | 1.2597(+05) | -3.3424(+00) | PA = 549.8 kJ/mol | (4) |
4.7572(+00) | 1.1305(-02) | -1.3671(-05) | 9.6820(-09) | -2.9307(-12) | 1.2664(+05) | 9.6173(+00) | ||||
CS+ | 1374.9 | L.2696(+00) | 7.3098(-04) | -2.4292(-07) | 2.8807(-11) | -5.2196(-17) | 1.6447(+05) | 1.5141(+01) | IP = 11.33 eV | (4) |
1.2312(+00) | -3.0980(-03) | 1.2483(-05) | -1.4163(-08) | 5.3337(-12) | 1.6467(+05) | 1.6269(+01) | ||||
HCS+ | 1019.4 | 6.2696(+00) | 7.3098(-04) | -2.4292(-07) | 2.8807(-11) | -5.2196(-17) | 1.2108(+05) | 2.2796(+00) | PA = 791.5 kJ/mol | (4) |
6.2312(+00) | -3.0980(-03) | 1.2483(-05) | -1.4163(-08) | 5.3337(-12) | 1.2127(+05) | 3.4079(+00) | ||||
H2CS+ | 1028.7 | 1.6980(+00) | 5.1411(-03) | -1.9040(-06) | 3.3356(-10) | -2.1438(-14) | 1.2172(+05) | 1.3616(+01) | IP = 9.38 eV | (4) |
1.4889(+00) | -4.4809(-03) | 3.2315(-05) | -3.9856(-08) | 1.5780(-11) | 1.2222(+05) | 1.7019(+01) | ||||
H3CS+ | 893.1 | 6.6980(+00) | 5.1411(-03) | -1.9040(-06) | 3.3356(-10) | -2.1438(-14) | 1.0477(+05) | 7.5474(-01) | PA = 759.7 kJ/mol | (4) |
6.4889(+00) | -4.4809(-03) | 3.2315(-05) | -3.9856(-08) | 1.5780(-11) | 1.0527(+05) | 4.1579(+00) | ||||
OCS+ | 934.1 | 2.8746(+00) | 2.1041(-03) | -7.7642(-07) | 1.2975(-10) | -7.9241(-15) | 1.1157(+05) | 7.9361(+00) | IP = 11.18 eV | (4) |
-7.2801(-01) | 1.7149(-02) | -2.7308(-05) | 2.2555(-08) | -7.3437(-12) | 1.1235(+05) | 2.5402(+01) | ||||
HOCS+ | 765.0 | 7.8746(+00) | 2.1041(-03) | -7.7642(-07) | 1.2975(-10) | -7.9241(-15) | 8.9513(+04) | -4.9254(+00) | PA = 628.5 kJ/mol | (4) |
4.2720(+00) | 1.7149(-02) | -2.7308(-05) | 2.2555(-08) | -7.3437(-12) | 9.0298(+04) | 1.2540(+01) | ||||
NS+ | 1139.8 | 1.3827(+00) | 6.6921(-04) | -2.5436(-07) | 4.3769(-11) | -2.4782(-15) | 1.3598(+05) | 1.5963(+01) | IP = 8.87 eV | (4) |
2.1131(+00) | -6.9704(-03) | 2.0142(-05) | -2.1237(-08) | 7.7909(-12) | 1.3604(+05) | 1.3504(+01) | ||||
HNS+ | 1080.9 | 6.3827(+00) | 6.6921(-04) | -2.5436(-07) | 4.3769(-11) | -2.4782(-15) | 1.2825(+05) | 3.1014(+00) | PA = 7.59 eV | (4) |
7.1131(+00) | -6.9704(-03) | 2.0142(-05) | -2.1237(-08) | 7.7909(-12) | 1.2830(+05) | 6.4288(-01) | ||||
SiC+ | 1615.1 | 1.1057(+00) | 1.0900(-03) | -2.6557(-07) | 28396(-11) | -L.1470(-15) | 1.9360(+05) | 1.8014(+01) | IP = 9.1 eV | (4) |
1.1187(+00) | -1.6984(-03) | 1.0545(-05) | -1.3659(-08) | 5.6517(-12) | 1.9367(+05) | 1.8457(+01) | ||||
HCSi+ | 1590.9 | 6.1057(+00) | 1.0900(-03) | -2.6557(-07) | 28396(-11) | -1.1470(-15) | 1.9004(+05) | 5.1529(+00) | PA ≈ 7 eV | (4) |
6.1187(+00) | -1.6984(-03) | 1.0545(-05) | -1.3659(-08) | 5.6517(-12) | 1.9011(+05) | 5.5956(+00) | ||||
SiN+ | 1340.8 | 1.7963(+00) | 8.7486(-04) | -7.1119(-07) | 2.7522(-10) | -3.2824(-14) | 1.5979(+05) | 1.2276(+01) | IP ≈ 10 eV | (4) |
1.9628(+00) | -2.8399(-03) | 2.3260(-06) | 5.7339(-09) | -5.8556(-12) | 1.6032(+05) | 1.3004(+01) | ||||
HNSi+ | 1229.7 | 6.7963(+00) | 8.7486(-04) | -7.1119(-07) | 2.7522(-10) | -3.2824(-14) | 1.4579(+05) | -5.8518(-01) | PA ≈ 7 eV | (4) |
6.9628(+00) | -2.8399(-03) | 2.3260(-06) | 5.7339(-09) | -5.8556(-12) | 1.4632(+05) | 1.4205(-01) | ||||
C3H+ | 1581.9 | 7.3036(+00) | 2.1451(-03) | -1.0729(-06) | 2.6074(-10) | -2.0163(-14) | 1.8901(+05) | -7.5127(-01) | PA = 767.0 kJ/mol | (4) |
7.9329(+00) | -4.4676(-03) | 1.4932(-05) | -1.4795(-08) | 5.0143(-12) | 1.8911(+05) | -2.7279(+00) | ||||
C3H2+ | 1416.6 | 6.7541(+00) | 5.2134(-03) | -1.7929(-06) | 2.8083(-10) | -1.6453(-14) | 1.7154(+05) | -8.3646(+00) | Ecorr | (3) |
3.6062(+00) | 1.8730(-02) | -2.5386(-05) | 1.9449(-08) | -5.9603(-12) | 1.7219(+05) | 6.7567(+00) | ||||
C4+ | 22625 | 4.9081(+00) | 3.0190(-03) | -1.1491(-06) | 1.9264(-10) | -1.1833(-14) | 2.7065(+05) | -2.3430(+00) | IP = 12.54 eV | (4) |
1.1833(+00) | 1.7313(-02) | -2.6161(-05) | 2.2430(-08) | -7.8071(-12) | 2.7156(+05) | 1.6135(+01) | ||||
C4H+ | 1806.8 | 9.9081(+00) | 3.0190(-03) | -1.1491(-06) | 1.9264(-10) | -1.1833(-14) | 2.1519(+05) | 1.5204(+01) | PA = 8.03 eV | (3) |
6.1833(+00) | 1.7313(-02) | -2.6161(-05) | 2.2430(-08) | -7.8071(-12) | 2.1611(+05) | 3.2736(+00) | ||||
H2NO+ | 951.5 | 5.6660(+00) | 2.9996(-03) | -3.9438(-07) | -3.8534(-11) | 7.0760(-15) | 1.1258(+05) | 6.5045(+00) | PA = 7.17 eV | (3) |
7.0353(+00) | -5.6854(-03) | 1.8520(-05) | -1.7188(-08) | 5.5582(-12) | 1.1243(+05) | 6.0251(-01) |
References: (1) = NIST-Janaf (Chase 1998); (2) = Barklem & Collet (2016); (3) = Millar et al. (1997); (4) = NIST (https://webbook.nist.gov/chemistry). The NASA seven-polynomials have been constructed or corrected as
(B.1)
where F is a vector containing the 14 coefficients of the NASA polynomials, Ecorr an energy correction, IP is the ionisation potential and PA is the proton affinity. Adding a constant energy means to add the same value [J/mol] to the 6th and 12th components of F.
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