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. 2024 Feb 8;14:3226. doi: 10.1038/s41598-024-53341-4

Table 2.

The total energy of examined molecules (versus Hartree)13.

Molecules Total energy (experimental) Total energy (our model)
Li2  − 14.9951  − 14.99553
CH  − 38.4788  − 38.47462
CH2 (1A1)  − 39.1346  − 39.12451
CH2 (3B1)  − 39.1484  − 39.14978
NH  − 55.2227  − 55.22271
CH3  − 39.8355  − 39.83338
NH2  − 55.8794  − 55.88145
OH  − 75.7371  − 75.74185
CH4  − 40.5158  − 40.50829
H2O  − 76.4383  − 76.43823
HF  − 100.459  − 100.4600
H2  − 1.1745  − 1.176598
LiH  − 8.0704  − 8.073238
CO  − 113.326  − 113.3207
HCN  − 93.4311  − 93.42615
N2  − 109.542  − 109.5360
HCO  − 113.857  − 113.8624
NO  − 129.905  − 129.9022
C2H4  − 78.5888  − 78.57484
H2CO  − 114.509  − 114.5084
O2  − 150.327  − 150.3493
C2H6  − 79.8274  − 79.80910
F2  − 199.53  − 199.5463
H2O2  − 151.564  − 151.5724
H3COH  − 115.731  − 115.7231
N2H4  − 111.878  − 111.8715
CO2  − 188.601  − 188.6098
BeH  − 15.2468  − 15.25018
SiH2(3B1)  − 290.569  − 290.5712
H2S  − 399.403  − 399.4023
Hcl  − 460.819  − 460.8197
PH3  − 343.146  − 343.1403
SiH4  − 291.874  − 291.8631
CS  − 436.229  − 436.2236
SiO  − 364.734  − 364.7255
SO  − 473.378  − 473.3893
ClO  − 535.32  − 535.3352
CH3Cl  − 500.124  − 500.1178
CLF  − 559.982  − 559.9915
CSH4  − 438.712  − 438.7029
HOCl  − 535.98  − 535.9870
SO2  − 548.659  − 548.6561
Na2  − 324.536  − 324.5576
LiF  − 107.434  − 107.4343
SiH2 (1A1)  − 290.602  − 290.5969
Cl2  − 920.39  − 920.3977
Si2H6  − 582.567  − 582.5472
NaCl  − 622.561  − 622.5670
Si2  − 578.839  − 578.8378
P2  − 682.704  − 682.7042
S2  − 796.384  − 796.3956
PH2  − 342.504  − 342.5055
SiH3  − 291.221  − 291.2170
CN  − 92.725  − 92.72058
C2H2  − 77.3355  − 77.32817
NH3  − 56.5647  − 56.56075