National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities
NIST policy on privacy, security, and accessibility.
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

II.C.2.

Electronic Spin Splitting Corrections

(subtract from ab initio heat of formation)

Correction energies
    correction
species name cm-1 hartree kJ mol-1
B- Boron atom anion 6.3  0.000029 0.076
B Boron atom 10.2  0.000046 0.122
C- Carbon atom anion 1.2  0.000005 0.014
C Carbon atom 29.6  0.000135 0.354
C+ Carbon atom cation 42.3  0.000193 0.506
N+ Nitrogen atom cation 88.9  0.000405 1.063
O- Oxygen atom anion 118.1  0.000538 1.412
O Oxygen atom 78.0  0.000355 0.933
F Fluorine atom 134.7  0.000614 1.611
F+ Fluorine atom cation 168.1  0.000766 2.011
Ne+ Neon atom cation 260.1  0.001185 3.112
Al- Aluminum atom anion 50.9  0.000232 0.609
Al Aluminum atom 74.7  0.000340 0.894
Si- Silicon atom anion 2.8  0.000013 0.033
Si Silicon atom 149.8  0.000682 1.792
Si+ Silicon atom cation 191.5  0.000873 2.291
P- Phosphorus atom anion 89.6  0.000408 1.071
P+ Phosphorus atom cation 315.6  0.001438 3.775
S- Sulfur atom anion 161.2  0.000734 1.928
S Sulfur atom 196.0  0.000893 2.345
Cl Chlorine atom 293.7  0.001338 3.513
Cl+ Chlorine atom cation 343.0  0.001563 4.103
Ar+ Argon atom cation 477.2  0.002174 5.709
Sc Scandium atom 101.0  0.000460 1.208
Sc+ Scandium cation 105.5  0.000481 1.262
Ti- Titanium atom anion 169.6  0.000773 2.029
Ti Titanium atom 222.5  0.001014 2.662
Ti+ Titanium atom cation 225.2  0.001026 2.694
V Vanadium atom 319.3  0.001455 3.820
Co Cobalt atom 793.1  0.003614 9.487
Ni Nickel atom 971.8  0.004428 11.625
Ga Gallium atom 550.8  0.002510 6.589
Ge Germanium atom 969.0  0.004415 11.592
Ge+ Germanium cation 1178.2  0.005368 14.095
As+ Arsenic cation 1766.4  0.008048 21.130
Se Selenium atom 944.8  0.004305 11.302
Br Bromine atom 1228.4  0.005597 14.695
Br+ Bromine atom cation 1471.9  0.006706 17.607
Kr+ Krypton cation 1790.0  0.008156 21.414
Sn Tin atom 2468.2  0.011246 29.526
Te Tellurium atom 2106.5  0.009598 25.200
I Iodine atom 2534.4  0.011547 30.318
I+ Iodine atom cation 3078.7  0.014028 36.830
CH Methylidyne 14.0  0.000064 0.167
NH+ imidogen cation 51.9  0.000236 0.620
OH Hydroxyl radical 69.6  0.000317 0.833
DO Hydroxyl-d 69.6  0.000317 0.833
LiO lithium oxide 56.0  0.000255 0.670
NO Nitric oxide 59.9  0.000273 0.717
O2+ diatomic oxygen cation 66.8  0.000304 0.799
CF Fluoromethylidyne 38.6  0.000176 0.461
FO Oxygen monofluoride 98.1  0.000447 1.173
NaO sodium monoxide 53.6  0.000244 0.641
SiH Silylidyne 71.4  0.000325 0.854
SiF silicon monofluoride 80.9  0.000369 0.968
PO Phosphorus monoxide 112.0  0.000510 1.340
HS Mercapto radical 188.5  0.000859 2.255
DS Mercapto-d 188.4  0.000858 2.253
NS Mononitrogen monosulfide 110.8  0.000505 1.325
SF Monosulfur monofluoride 200.5  0.000914 2.399
PS phosphorus sulfide 160.4  0.000731 1.919
CCl carbon monochloride 67.5  0.000307 0.807
ClO Monochlorine monoxide 159.0  0.000724 1.902
SiCl Clorosilylidyne 103.3  0.000471 1.236
SCl sulfur monochloride 200.0  0.000911 2.393
Cl2+ chlorine diatomic cation 215.0  0.000980 2.572
CuO Copper Monoxide 139.5  0.000636 1.669
GeH germylidene 595.0  0.002711 7.118
GeF Germanium monofluoride 622.9  0.002838 7.451
AsO Arsenic monoxide 684.6  0.003119 8.190
AsF Arsenic monofluoride 104.0  0.000474 1.244
HSe Selenium monohydride 605.0  0.002757 7.237
NSe Nitrogen monoselenide 445.9  0.002032 5.334
SeO Selenium monoxide 124.4  0.000567 1.488
SeF Selenium monofluoride 186.7  0.000851 2.233
Se2 Selenium diatomic 382.5  0.001743 4.576
CBr Carbon monobromide 310.7  0.001416 3.716
BrO Bromine monoxide 484.0  0.002205 5.790
SiBr Silicon monobromide 212.1  0.000966 2.537
Br2+ bromine diatomic cation 940.0  0.004283 11.245
HI+ Hydrogen iodide cation 1785.2  0.008134 21.356
I2+ Iodine diatomic cation 1709.9  0.007791 20.455
BO2 Boron dioxide 75.1  0.000342 0.898
HCP+ Phosphaethyne cation 49.0  0.000223 0.586

These corrections are obtained from the atomic energy levels (MOORE) and the spin-orbit splittings from Herzberg. They are a weighted average of the splittings of the lowest energy state.
For example Carbon atom has a 3P ground state with the following splittings:

J Energy (cm-1) degeneracyEnergy * degeneracy
00.010.0
116.4349.2
243.55217.5
Total9266.7
The degeneracy of each J level is 2*J+1. The weighted average is then 266.7 / 9 = 29.63 cm-1
References

Huber, K.P.; Herzberg, G., Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules, Van Nostrand Reinhold Co., 1979
Moore, C.E.,Atomic Energy Levels,NBS467, 1949.