SAM1 results for PF6- annion
Dear Netters,
Following are the SAM1 results for the PF6- anion. SAM1 does include
d-orbitals for heavier main group elements as well as for the transition
metals. It should be kept in mind that semiempirical methods are best
applied to predict TRENDS, so basing the feasibility of a study on one
molecule is sometimes not a good idea.
Andy Holder
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DR. ANDREW HOLDER
Assistant Professor of Computational/Organic Chemistry
Department of Chemistry || Internet Addr: aholder %! at !%
vax1.umkc.edu
Univ. of Missouri - Kansas City || Phone Number: (816) 235-2293
Spencer Chemistry, Room 315 || FAX Number: (816) 235-5502
Kansas City, Missouri 64110 ||
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SUMMARY OF SAM1 CALCULATION
13-Jul-94
AMPAC Version 5.0
Presented by:
Semichem, Inc.
7128 Summit
Shawnee, KS 66216
(913) 268-3271
(913) 268-3445 (fax)
F 6 P
PF6- (Oh)
by Jie
GRADIENT (COMPONENT) TEST WAS SATISFIED IN BFGS OR DFP
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -547.840570 KCAL
ELECTRONIC ENERGY = -8574.411317 EV
CORE-CORE REPULSION = 5677.742587 EV
GRADIENT NORM = 0.000405
DIPOLE = 0.000000 DEBYE
NO. OF FILLED LEVELS = 24
CHARGE ON SYSTEM = -1
IONISATION POTENTIAL = 9.533478 EV
MOLECULAR POINT GROUP = OH 0.100000
MOLECULAR WEIGHT = 144.964
COMPUTATION TIME = 2.67 SECONDS
FINAL GEOMETRY OBTAINED CHARGE
SAM1 PRECISE CHARGE=-1 GRAD BONDS T=200
PF6- (Oh)
by Jie
P 0.000000 0 0.000000 0 0.000000 0 0 0 0 2.1500
F 1.595033 1 0.000000 0 0.000000 0 1 0 0 -0.5250
F 1.595033 1 90.000000 1 0.000000 0 1 2 0 -0.5250
F 1.595033 1 90.000000 1 90.000000 1 1 2 3 -0.5250
F 1.595033 1 90.000000 1 90.000000 1 1 2 4 -0.5250
F 1.595033 1 90.000000 1 90.000000 1 1 2 5 -0.5250
F 1.595033 1 90.000000 1 180.000000 1 1 3 2 -0.5250
0 0.000000 0 0.000000 0 0.000000 0 0 0 0