PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
Cr(III)N2F2O2 (BUTDAV)
3191 Cr(III)N2F2O2 (BUTDAV)
(Previous)
(Back)
(Next)
ΔHf: -142.2 kcal/mol, REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
CHARGE=1 UHF QUARTET PM7
Cr(III)N2F2O2 (BUTDAV)
H=-142.2 HR=PW91D
Cr 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
F 1.73066552 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.10358192 +1 79.0801677 +1 0.0000000 +0 1 2 0
N 2.11251014 +1 86.7477951 +1 94.6162662 +1 1 2 3
C 1.50380680 +1 104.5548463 +1 87.4163130 +1 4 1 2
H 0.97653417 +1 128.6743523 +1 -1.6077351 +1 3 1 2
H 0.97457095 +1 124.2870351 +1 -170.7252998 +1 3 1 6
H 1.03544238 +1 110.9343212 +1 118.9278815 +1 4 1 5
H 1.03627179 +1 114.5685414 +1 120.7262814 +1 4 1 8
H 1.12066940 +1 109.0815810 +1 -80.3592986 +1 5 4 1
H 1.11705456 +1 111.2514351 +1 -116.8201204 +1 5 4 10
F 1.73176107 +1 168.6121027 +1 -137.2591805 +1 1 2 4
O 2.10307285 +1 92.4292646 +1 -84.8189911 +1 1 2 6
N 2.11337912 +1 101.9105515 +1 -94.4244999 +1 1 2 13
C 1.50363058 +1 104.6333795 +1 -100.1466872 +1 14 1 2
H 0.97667356 +1 128.2189265 +1 170.2169264 +1 13 1 2
H 0.97444710 +1 124.6308324 +1 -169.8805319 +1 13 1 16
H 1.03546640 +1 110.7903220 +1 118.9334438 +1 14 1 15
H 1.03628053 +1 114.6348711 +1 120.6317780 +1 14 1 18
H 1.12061650 +1 109.0782920 +1 -80.8021692 +1 15 14 1
H 1.11711602 +1 111.2616716 +1 -116.7933263 +1 15 14 20