To check how these values were computed, just check the instructions in this repository.

Distances(Å)

BDEs

The system considered here are:

• left: with Phenyl group.
• right: without Phenyl group.
• red: tripple bond
• blue: single bond.

Orca

• With Phenyl group:

BDE triple bond: 0.28992840000000797 Ha / 753.8138400000207 kJ/mol

BDE single bond: 0.19708169999989877 Ha / 512.4124199997368 kJ/mol

• Without Phenyl group

BDE triple bond: 0.15881231000003027 Ha / 412.9120060000787 kJ/mol

BDE single bond: 0.07075292000013178 Ha / 183.95759200034263 kJ/mol

g09

• With Phenyl group:

BDE triple bond: 0.3037380000000667 Ha / 789.7188000001734 kJ/mol

BDE single bond: 0.2125549999998384 Ha / 552.6429999995798 kJ/mol

• Without Phenyl group

BDE triple bond: 0.30262000000016087 Ha / 786.8120000004183 kJ/mol

BDE single bond: 0.21594000000027336 Ha / 561.4440000007107 kJ/mol

G-values

Summary table

$$\begin{array}{|l|c|c|c|c|} \hline & g-x & g-y & g-z & \text{max abs error} & \text{avrg error} \\ \hline \text{A) AlkylShift} & 2.0027921 & 2.0027617 & 2.002214 & 0.0004479 & 0.0000941 \\ \hline \text{B) Hshift} & 2.0028401 & 2.0027267 & 2.0021777 & 0.0003999 & 0.0001018 \\ \hline \text{C) Rhop} & 2.0028697 & 2.0026887 & 2.0021882 & 0.0003703 & 0.0001011 \\ \hline \text{D) Rhop-LeftPhenyl} & 2.0028722 & 2.0026881 & 2.0021858 & 0.0003678 & 0.0001013 \\ \hline \text{E) Rhop-RightPhenyl} & 2.0028699 & 2.0027005 & 2.0021878 & 0.0003701 & 0.0000973 \\ \hline \text{F) inchain} & 2.0028729 & 2.0026999 & 2.0021857 & 0.0003671 & 0.0000972 \\ \hline \text{G) inchainLarger} & 2.0028614 & 2.0026918 & 2.0021557 & 0.0003786 & 0.0001137 \\ \hline \text{H) primary-in-ring} & 2.0029464 & 2.0021418 & 2.001633 & 0.0005470 & 0.0004429 \\ \hline \text{I) primary-in-triple} & 2.0069655 & 2.0034297 & 2.0022073 & -0.0000273 & -0.0015175 \\ \hline \text{J) triple-broken} & 2.0269326 & 2.0031967 & 2.0020897 & 0.0000903 & -0.0080563 \\ \hline \text{K) Hshift-FarRad1} & 2.0028127 & 2.0027716 & 2.0021815 & 0.0004273 & 0.0000947 \\ \hline \text{L) Hshift-FarRad2} & 2.0027441 & 2.0027325 & 2.0021738 & 0.0004959 & 0.0001332 \\ \hline \text{M) Rhop-FarRad1} & 2.0028156 & 2.0027666 & 2.0021818 & 0.0004244 & 0.0000953 \\ \hline \text{N) Rhop-FarRad2} & 2.002743 & 2.0027282 & 2.002174 & 0.0004970 & 0.0001349 \\ \hline \text{Experiment} & 2.00324 & 2.00263 & 2.00218 & & \\ \hline \end{array}$$

Note: the names on the next tables means

• cc-pVDZ: cc-pVDZ basis set, g-values with the origin in the center of the electronic distribution.
• cc-pVDZ i: cc-pVDZ basis set, g-values computed with invariant method.
• cc-pVDZ: EPR_II basis set (created to this aim), g-values with the origin in the center of the electronic distribution.
• cc-pVDZ i: EPR_II basis set (created to this aim), g-values computed with invariant method. This is suppossed to give the most precise outcomes.

AlkylShift

The Carbon with larger radius is the one "with the radical"

$$\begin{array}{|l|c|c|c|c|} \hline & \text{experiments} & \text{cc-pVDZ} & \text{cc-pVDZ i} & \text{EPR II} & \text{EPR II i} \\ \hline g_x & 2.00324 & 2.002902 & 2.0027826 & 2.0029046 & 2.0027921 \\ \hline g_y & 2.00263 & 2.002772 & 2.0027585 & 2.0027801 & 2.0027617 \\ \hline g_z & 2.00218 & 2.0023613 & 2.0022185 & 2.0023653 & 2.002214 \\ \hline \text{max absolute error} & & 0.0003380 & 0.0004574 & 0.0003354 & 0.0004479 \\ \hline \text{average error} & & 0.0000049 & 0.0000968 & 0.0000000 & 0.0000941 \\ \hline \end{array}$$

Hshift

The Carbon with larger radius is the one "with the radical"

$$\begin{array}{|l|c|c|c|c|} \hline & \text{experiments} & \text{cc-pVDZ} & \text{cc-pVDZ i} & \text{EPR II} & \text{EPR II i} \\ \hline g_x & 2.00324 & 2.0028359 & 2.0028217 & 2.0028587 & 2.0028401 \\ \hline g_y & 2.00263 & 2.0027302 & 2.0027232 & 2.0026851 & 2.0027267 \\ \hline g_z & 2.00218 & 2.0022594 & 2.0021786 & 2.0022577 & 2.0021777 \\ \hline \text{max absolute error} & & 0.0004041 & 0.0004183 & 0.0003813 & 0.0003999 \\ \hline \text{average error} & & 0.0000748 & 0.0001088 & 0.0000828 & 0.0001018 \\ \hline \end{array}$$

Rhop

The Carbon with larger radius is the one "with the radical"

$$\begin{array}{|l|c|c|c|c|} \hline & \text{experiments} & \text{cc-pVDZ} & \text{cc-pVDZ i} & \text{EPR II} & \text{EPR II i} \\ \hline g_x & 2.00324 & 2.0028608 & 2.0028423 & 2.0028944 & 2.0028697 \\ \hline g_y & 2.00263 & 2.0027038 & 2.002698 & 2.0026433 & 2.0026887 \\ \hline g_z & 2.00218 & 2.0022715 & 2.0021861 & 2.0022684 & 2.0021882 \\ \hline \text{max absolute error} & & 0.0003792 & 0.0003977 & 0.0003456 & 0.0003703 \\ \hline \text{average error} & & 0.0000713 & 0.0001079 & 0.0000813 & 0.0001011 \\ \hline \end{array}$$

Rhop-LeftPhenyl

The Carbon with larger radius is the one "with the radical"

$$\begin{array}{|l|c|c|c|c|} \hline & \text{experiments} & \text{cc-pVDZ} & \text{cc-pVDZ i} & \text{EPR II} & \text{EPR II i} \\ \hline g_x & 2.00324 & 2.0028855 & 2.0028413 & 2.0028726 & 2.0028722 \\ \hline g_y & 2.00263 & 2.0027167 & 2.0026956 & 2.0026196 & 2.0026881 \\ \hline g_z & 2.00218 & 2.002321 & 2.0021841 & 2.0023143 & 2.0021858 \\ \hline \text{max absolute error} & & 0.0003545 & 0.0003987 & 0.0003674 & 0.0003678 \\ \hline \text{average error} & & 0.0000423 & 0.0001097 & 0.0000812 & 0.0001013 \\ \hline \end{array}$$

Rhop-RightPhenyl

The Carbon with larger radius is the one "with the radical"

$$\begin{array}{|l|c|c|c|c|} \hline & \text{experiments} & \text{cc-pVDZ} & \text{cc-pVDZ i} & \text{EPR II} & \text{EPR II i} \\ \hline g_x & 2.00324 & 2.0028408 & 2.0028327 & 2.0029394 & 2.0028699 \\ \hline g_y & 2.00263 & 2.0027108 & 2.0027108 & 2.0026909 & 2.0027005 \\ \hline g_z & 2.00218 & 2.0022471 & 2.0021856 & 2.0022474 & 2.0021878 \\ \hline \text{max absolute error} & & 0.0003992 & 0.0004073 & 0.0003006 & 0.0003701 \\ \hline \text{average error} & & 0.0000838 & 0.0001070 & 0.0000574 & 0.0000973 \\ \hline \end{array}$$

inchain

The Carbon with larger radius is the one "with the radical"

$$\begin{array}{|l|c|c|c|c|} \hline & \text{experiments} & \text{cc-pVDZ} & \text{cc-pVDZ i} & \text{EPR II} & \text{EPR II i} \\ \hline g_x & 2.00324 & 2.0028335 & 2.0028328 & 2.0028977 & 2.0028729 \\ \hline g_y & 2.00263 & 2.002724 & 2.0027088 & 2.0026735 & 2.0026999 \\ \hline g_z & 2.00218 & 2.0022731 & 2.0021842 & 2.0022707 & 2.0021857 \\ \hline \text{max absolute error} & & 0.0004065 & 0.0004072 & 0.0003423 & 0.0003671 \\ \hline \text{average error} & & 0.0000731 & 0.0001081 & 0.0000694 & 0.0000972 \\ \hline \end{array}$$

inchainLarger

The Carbon with larger radius is the one "with the radical"

$$\begin{array}{|l|c|c|c|c|} \hline & \text{experiments} & \text{cc-pVDZ} & \text{cc-pVDZ i} & \text{EPR II} & \text{EPR II i} \\ \hline g_x & 2.00324 & 2.0028397 & 2.002821 & 2.0028996 & 2.0028614 \\ \hline g_y & 2.00263 & 2.0027243 & 2.0026962 & 2.0026731 & 2.0026918 \\ \hline g_z & 2.00218 & 2.0022746 & 2.0021626 & 2.0022718 & 2.0021557 \\ \hline \text{max absolute error} & & 0.0004003 & 0.0004190 & 0.0003404 & 0.0003786 \\ \hline \text{average error} & & 0.0000705 & 0.0001234 & 0.0000685 & 0.0001137 \\ \hline \end{array}$$

primary_in_ring

The Carbon with larger radius is the one "with the radical"

$$\begin{array}{|l|c|c|c|c|} \hline & \text{experiments} & \text{cc-pVDZ} & \text{cc-pVDZ i} & \text{EPR II} & \text{EPR II i} \\ \hline g_x & 2.00324 & 2.0031548 & 2.0029421 & 2.0031225 & 2.0029464 \\ \hline g_y & 2.00263 & 2.0021617 & 2.0021429 & 2.0021539 & 2.0021418 \\ \hline g_z & 2.00218 & 2.001818 & 2.0016573 & 2.0017157 & 2.001633 \\ \hline \text{max absolute error} & & 0.0004683 & 0.0005227 & 0.0004761 & 0.0005470 \\ \hline \text{average error} & & 0.0003052 & 0.0004359 & 0.0003526 & 0.0004429 \\ \hline \end{array}$$

primary_in_triple

The Carbon with larger radius is the one "with the radical"

$$\begin{array}{|l|c|c|c|c|} \hline & \text{experiments} & \text{cc-pVDZ} & \text{cc-pVDZ i} & \text{EPR II} & \text{EPR II i} \\ \hline g_x & 2.00324 & 2.0069623 & 2.006973 & 2.0069426 & 2.0069655 \\ \hline g_y & 2.00263 & 2.0038729 & 2.003522 & 2.0037258 & 2.0034297 \\ \hline g_z & 2.00218 & 2.0023758 & 2.0022109 & 2.002365 & 2.0022073 \\ \hline \text{max absolute error} & & -0.0001958 & -0.0000309 & -0.0001850 & -0.0000273 \\ \hline \text{average error} & & -0.0017203 & -0.0015520 & -0.0016611 & -0.0015175 \\ \hline \end{array}$$

triple_broken

The Carbon with larger radius is the one "with the radical"

$$\begin{array}{|l|c|c|c|c|} \hline & \text{experiments} & \text{cc-pVDZ} & \text{cc-pVDZ i} & \text{EPR II} & \text{EPR II i} \\ \hline g_x & 2.00324 & 2.0126297 & 2.012587 & 2.0270687 & 2.0269326 \\ \hline g_y & 2.00263 & 2.0037159 & 2.0031968 & 2.0036261 & 2.0031967 \\ \hline g_z & 2.00218 & 2.0023688 & 2.0020968 & 2.0023129 & 2.0020897 \\ \hline \text{max absolute error} & & -0.0001888 & 0.0000832 & -0.0001329 & 0.0000903 \\ \hline \text{average error} & & -0.0035548 & -0.0032769 & -0.0083192 & -0.0080563 \\ \hline \end{array}$$

Hshift_FarRad1

The Carbon with larger radius is the one "with the radical"

$$\begin{array}{|l|c|c|c|c|} \hline & \text{experiments} & \text{cc-pVDZ} & \text{cc-pVDZ i} & \text{EPR II} & \text{EPR II i} \\ \hline g_x & 2.00324 & 2.0028834 & 2.0028003 & 2.0029103 & 2.0028127 \\ \hline g_y & 2.00263 & 2.0027474 & 2.0027434 & 2.0028148 & 2.0027716 \\ \hline g_z & 2.00218 & 2.0022701 & 2.0021818 & 2.0022681 & 2.0021815 \\ \hline \text{max absolute error} & & 0.0003566 & 0.0004397 & 0.0003297 & 0.0004273 \\ \hline \text{average error} & & 0.0000497 & 0.0001082 & 0.0000189 & 0.0000947 \\ \hline \end{array}$$

Hshift_FarRad2

The Carbon with larger radius is the one "with the radical"

$$\begin{array}{|l|c|c|c|c|} \hline & \text{experiments} & \text{cc-pVDZ} & \text{cc-pVDZ i} & \text{EPR II} & \text{EPR II i} \\ \hline g_x & 2.00324 & 2.0030016 & 2.00272 & 2.0030251 & 2.0027441 \\ \hline g_y & 2.00263 & 2.0028498 & 2.0027097 & 2.0028914 & 2.0027325 \\ \hline g_z & 2.00218 & 2.0024106 & 2.0021851 & 2.0024004 & 2.0021738 \\ \hline \text{max absolute error} & & 0.0002384 & 0.0005200 & 0.0002149 & 0.0004959 \\ \hline \text{average error} & & -0.0000707 & 0.0001451 & -0.0000890 & 0.0001332 \\ \hline \end{array}$$

Rhop_FarRad1

The Carbon with larger radius is the one "with the radical"

$$\begin{array}{|l|c|c|c|c|} \hline \end{array}$$

Rhop_FarRad2

The Carbon with larger radius is the one "with the radical"

$$\begin{array}{|l|c|c|c|c|} \hline & \text{experiments} & \text{cc-pVDZ} & \text{cc-pVDZ i} & \text{EPR II} & \text{EPR II i} \\ \hline g_x & 2.00324 & 2.0030102 & 2.0027176 & 2.0030353 & 2.002743 \\ \hline g_y & 2.00263 & 2.0028492 & 2.0027082 & 2.0028891 & 2.0027282 \\ \hline g_z & 2.00218 & 2.0024236 & 2.0021849 & 2.0024135 & 2.002174 \\ \hline \text{max absolute error} & & 0.0002298 & 0.0005224 & 0.0002047 & 0.0004970 \\ \hline \text{average error} & & -0.0000777 & 0.0001464 & -0.0000960 & 0.0001349 \\ \hline \end{array}$$

Plot of g-values.