Accuracy
07_adenine_thymine_WC
7 07 Adenine - thymine WC
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Geometry from the BEGDB - the Benchmark Energy and Geometry Database
ΔHf: -16.4 kcal/mol, REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
PM7
07 Adenine - thymine WC
H=-16.37+"07_ADENINE_THYMINE_WC SEPARATED.MOP" HR=CCSDT HWT=5
N 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.34293482 +0 0.0000000 +0 0.0000000 +0 1 0 0
C 1.40835565 +0 117.5442971 +0 0.0000000 +0 2 1 0
C 1.39461133 +0 116.4080464 +0 -0.1358587 +0 3 2 1
N 1.33954403 +0 127.3488681 +0 0.0321457 +0 4 3 2
C 1.32999880 +0 110.7901766 +0 0.0614090 +0 5 4 3
N 1.37542397 +0 131.6501573 +0 179.7955114 +0 3 2 1
C 1.32245746 +0 103.3547251 +0 -179.9514246 +0 7 3 2
N 1.36773680 +0 113.4547355 +0 0.0000000 +0 8 7 3
N 1.34036925 +0 119.8933526 +0 -179.5628961 +0 2 1 3
H 1.08269609 +0 116.9144298 +0 179.9272860 +0 6 5 4
H 1.07713443 +0 124.8380056 +0 179.9963595 +0 8 7 3
H 1.00640069 +0 127.2595509 +0 179.9826833 +0 9 8 7
H 1.01556998 +0 120.2745773 +0 -3.8701873 +0 10 2 1
H 1.00337698 +0 118.3154476 +0 -176.9641044 +0 10 2 1
O 1.92909736 +0 173.6053192 +0 6.0557284 +0 14 10 2
H 1.81885219 +0 123.3706353 +0 -178.5973692 +0 1 2 3
C 2.36774409 +0 156.4850997 +0 -0.0965573 +0 16 14 10
C 1.23255892 +0 125.5619129 +0 -1.7538069 +0 16 14 10
N 1.04197684 +0 179.1282757 +0 26.1215300 +0 17 1 2
C 1.37680944 +0 115.6796128 +0 179.8915849 +0 20 17 16
C 1.49224360 +0 92.5944920 +0 177.3395779 +0 18 16 14
O 1.21808206 +0 124.1178164 +0 -0.0224770 +0 21 20 17
H 2.02841644 +0 139.8389713 +0 179.9663608 +0 21 20 17
H 2.13281573 +0 169.0247243 +0 -2.7615351 +0 18 16 14
H 1.08887918 +0 110.5463920 +0 -59.0650805 +0 22 18 16
H 1.08887729 +0 110.5435927 +0 59.0511474 +0 22 18 16
H 1.08809229 +0 110.9277602 +0 179.9913832 +0 22 18 16
N 1.00628441 +0 38.1179965 +0 0.0215975 +0 24 21 20
C 1.08096125 +0 32.4604070 +0 0.1086872 +0 25 18 16