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. 2022 Nov 17;24(46):28109–28120. doi: 10.1039/d2cp04417j

Vibrational transition energies of trans-HCOOH with respect to the respective trans minimum reported as fundamentals in cm−1 and computed with various ab initio methods and PES mentioned in this work as well as experimental values50,55,61,83,88,89,98 and RMSD with respect to the experimental values. The internal coordinate path Hamiltonian results are abbreviated with an I-prefix.

PES & method ν 1 ν 2 ν 3 ν 4 ν 5 ν 6 ν 7 ν 8 ν 9 RMSD
200348 3784 3134 1789 1427 1317 1123 632 1065 677 98.7
Harm.48
200348 3551 2951 1757 1389 1268 1078 621 1035 598 23.5
CC-VSCF48
200720 3783 3106 1836 1429 1331 1144 634 1078 681 96.5
Harm.20
200720 3594 2949 1801 1402 1291 1114 628 1042 643 15.29
PT20
201335 3753 3081 1809 1414 1318 1137 629 1048 670 79.7
Harm.35
201335 3505 2915 1783 1376 1296 1123 636 1034 687 29.3
VSCF35
201335 3587 2944 1775 1365 1272 1102 624 1027 642 13.7
VMP235
201335 3542 2915 1783 1377 1321/1226 1124 629 1034 635 30.6
VASCI35
201335 3560 2923 1776 1364 1301/1203 1101 621 1027 625 36.0
VASPT235
201662 3767 3092 1818 1412 1323 1140 632 1056 673 86.3
Harm.62
201662 3551 2918 1790 1383 1305 1129 683 1040 648 28.2
I-VSCF62
201662 3553 2917 1790 1372 1289 1127 657 1042 633 3.4
I-VMP262
201662 3575 2939 1783 1379 1222 1108 627 1034 641 3.1
I-VCI62
201662 3576 2938 1783 1379 1304 1108 627 1034 639 3.8
GENIUSH30
201662 3576 2940 1783 1380 1305 1108 627 1035 640 2.8
CVPT679
201856 3823 3014 1845 1416 1288 1124 655 1036 520 100.6
Harm.56
201856 3567 2937 1774 1375 1301 1106 623 1032 637 3.6
MCTDH56
201856 3568 2939 1773 1374 1300 1106 623 1032 637 3.7
CVPT679
Exp. 3570.5 2942.06 1776.83 1379.05 1306.1 1104.85 626.17 1033.47 640.73