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. 2020 Sep 2;5(36):23343–23350. doi: 10.1021/acsomega.0c03210

Table 1. Energies (kcal mol–1) and Vibrational Harmonic Frequencies (cm–1) of the Stationary Points Along with the Reaction N2O + C2H2 → Oxadiazole.

    frequencies (cm–1)
species method 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
N2O + C2H2 (0; 0; 0) PESa 582 582 1291 2272   572 572 729 729 2004 3403 3498      
AVDZb 584 584 1295 2276   552 552 730 730 2001 3401 3493      
AVTZc 600 600 1301 2284   616 616 752 752 2005 3408 3501      
oxadiazole (−44.54; −44.49; −42.26) PESa 584 611 686 781 833 942 967 1085 1131 1147 1356 1427 1547 3280 3303
AVDZb 608 615 679 765 797 938 966 1091 1132 1142 1356 1423 1543 3279 3302
AVTZc 595 632 680 733 781 942 972 1093 1135 1143 1360 1429 1548 3283 3306
TS (25.00; 25.05; 27.14) PESa 585i 267 283 486 587 632 704 711 731 820 1285 1807 1890 3372 3437
AVDZb 593i 281 298 482 566 593 705 706 730 809 1289 1815 1898 3367 3436
AVTZc 606i 285 305 495 559 619 717 718 761 824 1265 1819 1912 3372 3443
a

This work, fitted PIP-NN PES.

b

This work, CCSD(T)-F12a/AVDZ.

c

This work, CCSD(T)-F12a/AVTZ.