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data update for HF and PBE0

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This commit is contained in:
Pierre-Francois Loos 2019-10-02 15:18:29 +02:00
parent 637857cd0d
commit 91dda079fb
13 changed files with 196189 additions and 1169 deletions
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8
Data/GW20_G0W0HF_cc-pV5Z.dat
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@ -4,17 +4,17 @@ H2 -16.583592 -4.994401747997802E-004 -4.446330409809738E-004
Li2 -5.417577 -4.282357673025364E-004 -4.020457317566341E-004 Li2 -5.417577 -4.282357673025364E-004 -4.020457317566341E-004
LiH -8.284500 -6.334570440779126E-004 -5.635776618270657E-004 LiH -8.284500 -6.334570440779126E-004 -5.635776618270657E-004
FH -16.524584 -3.251282201528139E-003 -3.097857003119715E-003 FH -16.524584 -3.251282201528139E-003 -3.097857003119715E-003
Ar -11.027873 -3.627269769564496E-003 -3.261325977369934E-003 Ar -16.080616 -3.627269769564496E-003 -3.261325977369934E-003
H2O -13.135081 -2.644330577896112E-003 -2.430979123506820E-003 H2O -13.135081 -2.644330577896112E-003 -2.430979123506820E-003
LiF -11.700549 -3.237356478484233E-003 -3.043680100394664E-003 LiF -11.700549 -3.237356478484233E-003 -3.043680100394664E-003
HCl -6.740790 -2.918818049370771E-003 -2.536120899514660E-003 HCl Null -2.918818049370771E-003 -2.536120899514660E-003
BeO -10.085947 -2.458103469852306E-003 -2.224428604086278E-003 BeO -10.085947 -2.458103469852306E-003 -2.224428604086278E-003
CO -15.239827 -1.911557188748584E-003 -1.702672270976858E-003 CO -15.239827 -1.911557188748584E-003 -1.702672270976858E-003
N2 -16.563183 -2.223623539875484E-003 -1.980076438126132E-003 N2 -16.563183 -2.223623539875484E-003 -1.980076438126132E-003
CH4 -14.902430 0 0 CH4 -14.902430 -1.091568727086541E-003 -9.641346000685453E-004
BH3 -13.779121 -8.330770496683798E-004 -7.267475770543618E-004 BH3 -13.779121 -8.330770496683798E-004 -7.267475770543618E-004
NH3 -11.396011 -1.860167375895553E-003 -1.653927783326661E-003 NH3 -11.396011 -1.860167375895553E-003 -1.653927783326661E-003
BF -11.422512 -9.945084508650574E-004 -8.492166504804784E-004 BF -11.422512 -9.945084508650574E-004 -8.492166504804784E-004
BN -11.923517 -1.899936461295605E-003 -1.654296711948463E-003 BN -11.923517 -1.899936461295605E-003 -1.654296711948463E-003
SH2 -9.065042 -2.215741779307986E-003 -1.871790888978447E-003 SH2 Null -2.215741779307986E-003 -1.871790888978447E-003
F2 -16.614991 -3.556199168360915E-003 -3.425858544456613E-003 F2 -16.614991 -3.556199168360915E-003 -3.425858544456613E-003

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Data/GW20_G0W0PBE0_cc-pV5Z.dat Normal file
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@ -0,0 +1,20 @@
He -24.041273 -9.969469255639333E-004 -9.049299088798651E-004
Ne -21.053210 -3.760573348328795E-003 -3.727604317250359E-003
H2 -16.206853 -4.961599011687267E-004 -4.422418181547167E-004
Li2 -5.305036 -4.884624644081550E-004 -4.680850896011144E-004
LiH -7.594260 -6.451754459242277E-004 -5.821729266742688E-004
FH -15.851289 -3.214455279720408E-003 -3.066160895599462E-003
Ar Null -3.635281521378305E-003 -3.274159376695460E-003
H2O -12.4712902 -2.608767892325600E-003 -2.401954652196870E-003
LiF -10.9356336 -3.174534102631832E-003 -2.989672659339038E-003
HCl Null -2.922347178116597E-003 -2.541946652023031E-003
BeO -9.735301 -2.408647381960089E-003 -2.192070800504009E-003
CO -14.179312 -1.901201250406083E-003 -1.693478434481804E-003
N2 -15.495458 -2.324024178529141E-003 -2.109483647000155E-003
CH4 -14.3041246 -1.101360168610347E-003 -9.731790321821564E-004
BH3 -13.2577528 -8.374558370263800E-004 -7.305320528076528E-004
NH3 -10.7473694 -1.843317395551529E-003 -1.640727150061223E-003
BF -10.943281 -1.023589997734656E-003 -8.785932431435573E-004
BN -11.601477 -1.907297096801987E-003 -1.668367193760015E-003
SH2 Null -2.222579466227525E-003 -1.879443052826443E-003
F2 -15.639854 -3.533559540576337E-003 -3.407120565266995E-003

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Data/GW20_G0W0PBE0_cc-pVDZ.dat Normal file
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@ -0,0 +1,20 @@
He -23.987286 -9.970220206646715E-003 -1.115317249368842E-002
Ne -20.352307 -1.869828258000789E-002 -2.553309452979178E-002
H2 -15.979304 -6.456973141848198E-003 -6.504286208727608E-003
Li2 -5.151705 -2.897643664130750E-003 -1.975667968424993E-003
LiH -7.319753 -5.886197058121559E-003 -4.902443660875417E-003
FH -14.946828 -1.710259084835358E-002 -2.247172388390358E-002
Ar -14.927924 -1.638237640212032E-002 -1.884280099173473E-002
H2O -11.531122 -1.525433604097024E-002 -1.915698256735758E-002
LiF -9.894029 -1.662296774560769E-002 -2.137147707249268E-002
HCl -11.955958 -1.457872386420383E-002 -1.605598434844921E-002
BeO -9.159787 -1.356244603642949E-002 -1.665531339573895E-002
CO -13.669539 -1.204526931213787E-002 -1.404228359546210E-002
N2 -14.839667 -1.399164116958628E-002 -1.735121861861944E-002
CH4 -13.849529 -9.688305045100128E-003 -1.092570827306613E-002
BH3 -12.867623 -8.276393253506979E-003 -8.675170822753915E-003
NH3 -9.962822 -1.270097891033883E-002 -1.496680259415082E-002
BF -10.660500 -7.916634687402958E-003 -7.973957530310636E-003
BN -11.069671 -1.199998033924550E-002 -1.389566505569254E-002
SH2 -9.685654 -1.257006231094309E-002 -1.311835942186569E-002
F2 -14.923490 -1.801377885528414E-002 -2.381135318696073E-002

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Data/GW20_G0W0PBE0_cc-pVQZ.dat Normal file
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@ -0,0 +1,20 @@
He -24.034187 -1.950910759536827E-003 -1.787716456272295E-003
Ne -21.051193 -6.069008360576131E-003 -6.516662567479650E-003
H2 -16.192808 -1.025613730485636E-003 -8.903882257909284E-004
Li2 -5.280457 -7.400913982489523E-004 -6.585628760616616E-004
LiH -7.557814 -1.131098400965237E-003 -9.664865007211334E-004
FH -15.821328 -5.328025748127403E-003 -5.438816055216240E-003
Ar -15.419980 -5.836737582207424E-003 -5.732273498090391E-003
H2O -12.432805 -4.456599533468076E-003 -4.325050731436139E-003
LiF -10.821609 -5.243088654453252E-003 -5.252618291067582E-003
HCl -12.503408 -4.890574540633772E-003 -4.574777218022225E-003
BeO -9.630753 -4.060176375903438E-003 -3.857898404378352E-003
CO -14.134781 -3.283505597483820E-003 -3.015673924918620E-003
N2 -15.439604 -3.977784030169917E-003 -3.766453131041115E-003
CH4 -14.265820 -2.073652442982624E-003 -1.837485320777554E-003
BH3 -13.224318 -1.605099257328252E-003 -1.383885275745569E-003
NH3 -10.727611 -3.248195316871663E-003 -2.967655914218891E-003
BF -10.918809 -1.825297664322471E-003 -1.568558611615906E-003
BN -11.536871 -3.331882117499024E-003 -2.980349682645702E-003
SH2 -10.245739 -3.889771434863835E-003 -3.454951683505315E-003
F2 -15.570996 -5.792686580589245E-003 -6.012607989338599E-003

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Data/GW20_G0W0PBE0_cc-pVTZ.dat Normal file
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@ -0,0 +1,20 @@
He -23.977155 -4.316819616138304E-003 -4.356359313302174E-003
Ne -20.878867 -1.016913018690701E-002 -1.236370643685474E-002
H2 -16.133862 -2.400492542888833E-003 -2.109904390692920E-003
Li2 -5.241714 -1.310947806461334E-003 -1.017979962343052E-003
LiH -7.487382 -2.381072112487195E-003 -1.915321467417644E-003
FH -15.605434 -9.158214428436446E-003 -1.052877695156859E-002
Ar -15.246456 -9.442699251768511E-003 -9.952621895304022E-003
H2O -12.212648 -7.918407014657857E-003 -8.579958997028257E-003
LiF -10.595319 -9.027325133781742E-003 -1.011566752864383E-002
HCl -12.335514 -8.129100118392412E-003 -8.163005110306239E-003
BeO -9.441862 -7.254750982718590E-003 -7.607359214733100E-003
CO -14.017856 -6.083504575025597E-003 -6.117263720288026E-003
N2 -15.298868 -7.227847603001163E-003 -7.645749618988126E-003
CH4 -14.153967 -4.338247885836373E-003 -4.117011621508897E-003
BH3 -13.130886 -3.520616053202038E-003 -3.170433294652651E-003
NH3 -10.556383 -6.187212091469258E-003 -6.184873276029846E-003
BF -10.865369 -3.630386968962828E-003 -3.262364627198543E-003
BN -11.395562 -6.145181781101807E-003 -6.012485805203447E-003
SH2 -10.097747 -6.695014666783144E-003 -6.356221754910018E-003
F2 -15.378925 -9.810090533654626E-003 -1.151088073331682E-002

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Data/GW20_G0W0PBE_cc-pV5Z.dat
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@ -11,7 +11,7 @@ HCl -5.858947 -2.907137049742724E-003 -2.528556918653114E-003
BeO -9.693575 -2.384323466043234E-003 -2.174996546501166E-003 BeO -9.693575 -2.384323466043234E-003 -2.174996546501166E-003
CO -13.621024 -1.891870203519964E-003 -1.685051334397386E-003 CO -13.621024 -1.891870203519964E-003 -1.685051334397386E-003
N2 -14.946416 -2.307286274058239E-003 -2.093713845153413E-003 N2 -14.946416 -2.307286274058239E-003 -2.093713845153413E-003
CH4 -13.956316 0.0 0.0 CH4 -13.956316 -1.098385373488270E-003 -9.708841949369769E-004
BH3 -12.895558 -8.345146280060334E-004 -7.280910141672496E-004 BH3 -12.895558 -8.345146280060334E-004 -7.280910141672496E-004
NH3 -10.342404 -1.827983596926053E-003 -1.627599162626546E-003 NH3 -10.342404 -1.827983596926053E-003 -1.627599162626546E-003
BF -10.583407 -1.028910588838452E-003 -8.842866503161580E-004 BF -10.583407 -1.028910588838452E-003 -8.842866503161580E-004

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Data/GW20_G0W0PBE_cc-pVDZ.dat
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@ -1,4 +1,4 @@
He 0.000000 -9.958935856336712E-003 -1.113422089386201E-002 He -15.378779 -9.958935856336712E-003 -1.113422089386201E-002
Ne -12.027563 -1.869709916453592E-002 -2.552405495260383E-002 Ne -12.027563 -1.869709916453592E-002 -2.552405495260383E-002
H2 -15.763955 -6.432040616873403E-003 -6.467651350169915E-003 H2 -15.763955 -6.432040616873403E-003 -6.467651350169915E-003
Li2 -4.946696 -2.880325647724898E-003 -1.972974686464874E-003 Li2 -4.946696 -2.880325647724898E-003 -1.972974686464874E-003

BIN
Data/IP_G0W0HF.pdf Normal file
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Notebooks/GW100.nb
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References/Lange_2018_SI.pdf Normal file
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18
Ethybenzene; TM optimized def2-QZVP pbe structure; l
C -2.2693535 -0.0000389 -0.2398724
C -1.5797056 -1.2063053 -0.1005171
C -0.2110721 -1.2030110 0.1749198
C 0.4952604 0.0000401 0.3167968
C -0.2111286 1.2030501 0.1748811
C -1.5797652 1.2062634 -0.1005510
H -3.3389696 -0.0000690 -0.4503195
H -2.1102702 -2.1538484 -0.2012097
H 0.3195630 -2.1509209 0.2885225
H 0.3194582 2.1509892 0.2884519
H -2.1103902 2.1537683 -0.2012753
C 2.8147071 -0.0000376 -0.7147854
C 1.9829690 0.0000498 0.5777693
H 2.5926203 -0.8860058 -1.3248301
H 2.5930639 0.8861475 -1.3246747
H 3.8904081 -0.0003286 -0.4914695
H 2.2473809 -0.8820350 1.1803103
H 2.2474159 0.8821780 1.1802303
3
Ozon; experimental structure from HCP92; s
O 0.0000 0.0000 0.0000
O 1.0869 0.0000 0.6600
O -1.0869 0.0000 0.6600
2
Boron nitride; experimental structure from HCP92; s
B 0.0000 0.0000 0.0000
N 0.0000 0.0000 1.281
14
Buthane; TM def2-QZVP pbe optimized structure; m
C -0.5698992 0.0010721 -0.5106280
C -1.9574388 -0.0010272 0.1310139
C 0.5699130 0.0010684 0.5106802
H -2.1019869 -0.8898549 0.7620598
H -2.1011958 0.8826120 0.7695094
H -2.7542204 0.0025732 -0.6252247
H -0.4643309 -0.8776931 -1.1680830
H -0.4658369 0.8818734 -1.1655696
H 0.4658491 0.8818113 1.1656828
H 0.4644008 -0.8777422 1.1680681
C 1.9574251 -0.0010272 -0.1310574
H 2.7542844 0.0069401 0.6250702
H 2.1035257 -0.8919972 -0.7587064
H 2.0995094 0.8804516 -0.7729107
15
Tuloene; structure from HCP92; l
C -1.091600 -0.874900 0.000000
C 0.211900 -1.382800 0.000000
C 1.303400 -0.507900 0.000000
C 1.091600 0.874900 0.000000
C -0.211900 1.382700 0.000000
C -1.303500 0.507800 0.000000
H -1.957699 -1.569142 0.000000
H 0.380087 -2.479984 0.000000
H 1.957699 1.569142 0.000000
H -0.380072 2.479886 0.000000
H -2.337729 0.910876 0.000000
C 2.723481 -1.061023 0.000000
H 3.397184 -0.350813 0.523286
H 2.739366 -2.039786 0.523326
H 3.068240 -1.195306 -1.046523
13
Phenol; structure form HCP92; l
C -1.046085 -0.892147 -0.000000
C 0.257414 -1.400049 0.000000
C 1.331097 -0.503372 -0.000000
C 1.091601 0.874901 -0.000000
C -0.121202 1.347367 0.000000
C -1.230130 0.494536 0.000000
H -1.874522 -1.578781 0.001032
H 0.431625 -2.467932 0.001287
H 2.336451 -0.886828 0.000832
H 1.937051 1.553332 -0.000803
O -0.312498 2.697885 -0.001272
H -2.244385 0.877082 -0.000405
H -1.251130 2.879281 -0.002039
11
Pyridine; expoerimental from HCP92; l
N 0.000000 0.000000 0.000000
C -0.476428 -1.252444 0.000000
C -0.903103 0.989952 0.000000
C -2.282876 0.784403 0.000000
C -1.835282 -1.567988 0.000000
C -2.760265 -0.525306 0.000000
H -0.532213 2.008528 0.000000
H 0.266630 -2.041697 0.000000
H -2.958369 1.628364 0.000000
H -2.153556 -2.601071 0.000000
H -3.818275 -0.726658 0.000000
4
Tetracarbon; experimental structure from weltner89 (calculated); m
C 1.2247 0.0000 0.0000
C -1.2247 0.0000 0.0000
C 0.0000 -0.7286 0.0000
C 0.0000 0.7286 0.0000
2
Phosphorus dimer; experimental structure from HCP92; s
P 0.0000 0.0000 0.0000
P 0.0000 0.0000 1.8931
2
Silver dimer; experimental structure form simard01; s
Ag 0 0 0
Ag 0 0 2.5335
2
Copper dimer; experimental structure form HCP92; s
Cu 0.0 0.0 0.0
Cu 0.0 0.0 2.2197
3
Carbon dioxide; experimental structure from HCP92; s
O 0.0000 0.0000 1.16
C 0.0000 0.0000 0.0000
O 0.0000 0.0000 -1.16
2
Beryllium monoxide; experimental structure from HCP92; s
Be 0.0000 0.0000 0.0000
O 0.0000 0.0000 1.3308
2
Magnesium monoxide; experimental structure from HCP92; s
Mg 0.0000 0.0000 0.0000
O 0.0000 0.0000 1.749
4
Borane; experimental structure from HCP92; s
B 0.0000 0.0000 0.0000
H 0.0000 0.0000 1.19
H 0.0000 1.0306 -0.595
H 0.0000 -1.0306 -0.595
2
Hydrogen; experimental structure from HCP92; s
H 0.0000 0.0000 0.0000
H 0.0000 0.0000 0.74144
2
Fluoroborane; experimental structure from HCP92; s
B 0.0000 0.0000 0.0000
F 0.0000 0.0000 1.2626
2
Lithium dimer; experimental structure from HCP92; s
Li 0.0000 0.0000 0.0000
Li 0.0000 0.0000 2.6729
17
Pentasilane; def2-QZVP pbe optimized; m
Si -0.0048335 -3.8969717 -0.5238439
H 1.1887767 -3.9134075 -1.4252499
H 0.0223993 -5.1288186 0.3252902
H -1.2385400 -3.9282984 -1.3688912
Si 0.0104464 -1.9536989 0.7969029
Si -0.0004053 0.0000130 -0.5100885
H -1.1904082 -1.9457891 1.6943990
H 1.2296666 -1.9529052 1.6693294
Si -0.0104987 1.9536727 0.7969268
H -1.2088685 -0.0034247 -1.3978287
H 1.2088478 0.0037073 -1.3964714
Si 0.0051940 3.8969653 -0.5238481
H -0.0191436 5.1288161 0.3253672
H 1.2377333 3.9262510 -1.3707348
H -1.1896928 3.9156075 -1.4234610
H 1.1910193 1.9496877 1.6935745
H -1.2290887 1.9491200 1.6702050
8
Disilane; structure form HCP92; m
Si 0.000000 0.000000 -1.165500
Si 0.000000 0.000000 1.165500
H 1.399330 0.000000 1.683128
H -1.399330 0.000000 -1.683128
H 0.699500 1.211600 -1.683128
H 0.699500 -1.211600 -1.683128
H -0.699500 -1.211600 1.683128
H -0.699500 1.211600 1.683128
3
Carbon oxyselenide; Experimental structure from HCP92; s
O 0.0000 0.0000 1.159
C 0.0000 0.0000 0.0000
Se 0.0000 0.0000 -1.709
2
Gallium monochloride; experimental structure from HCP92; s
Ga 0.0000 0.0000 0.0000
Cl 0.0000 0.0000 2.2017
2
Phosphorus mononitride; experimental structure from HCP92; s
P 0.0000 0.0000 0.0000
N 0.0000 0.0000 1.49087
8
Diborane6; experimental structure from HCP92; m
B 0.0000 0.0000 0.8870
B 0.0000 0.0000 -0.8870
H 0.9960 0.0000 0.0000
H -0.9960 0.0000 0.0000
H 0.0000 1.0408 1.4639
H 0.0000 -1.0408 1.4639
H 0.0000 1.0408 -1.4639
H 0.0000 -1.0408 -1.4639
2
Arsenic dimer; experimental structure from HCP92; s
As 0.0000 0.0000 0.0000
As 0.0000 0.0000 2.1026
2
Sodium dimer; experimental structure from HCP92; s
Na 0.0000 0.0000 0.0000
Na 0.0000 0.0000 3.0789
2
Dipotassium; experimental structure form HCP92; s
K 0.0000 0.0000 0.0000
K 0.0000 0.0000 3.9051
2
Dirubidium; experimental structure from JANAF; s
Rb 0.0000 0.0000 0.0000
Rb 0.0000 0.0000 4.12256
6
Hydrazene; experimental structure from HCP92; m
N 0.0000 0.7230 -0.1123
N 0.0000 -0.7230 -0.1123
H -0.4470 1.0031 0.7562
H 0.4470 -1.0031 0.7562
H 0.9663 1.0031 0.0301
H -0.9663 -1.0031 0.0301
12
Hexafluorobenzene; esperimental structure form hellwege76; l
C -1.092692 -0.875775 0.000000
C 0.212112 -1.384183 0.000000
C 1.304703 -0.508408 0.000000
C 1.092692 0.875775 0.000000
C -0.212112 1.384083 0.000000
C -1.304804 0.508308 0.000000
F -2.126549 -1.704487 0.000000
F 0.412876 -2.693885 0.000000
F 2.539354 -0.989305 0.000000
F 2.126549 1.704487 0.000000
F -0.412858 2.693787 0.000000
F -2.539356 0.989457 0.000000
4
Sodium tetramer; TM QZVP pbe optimized; s
Na 0.0002445 -0.0998053 1.5471126
Na -0.0002444 3.1776586 0.0486374
Na 0.0002444 0.0997722 -1.5472150
Na -0.0002444 -3.1776254 -0.0485350
6
Sodium hexamer; TM def2-QZVP PBE optimized; m
Na -2.4732949 -1.7969539 -0.2367313
Na -2.4732949 1.7969539 -0.2367313
Na 0.9447146 -2.9075325 -0.2367313
Na 0.9447146 2.9075325 -0.2367313
Na 3.0571606 0.0000000 -0.2367313
Na 0.0000000 0.0000000 1.1836565
3
Carbon oxysulfide; Experimental structure from HCP92; s
O 0.0000 0.0000 1.1578
C 0.0000 0.0000 0.0000
S 0.0000 0.0000 -1.5601
4
Formaldehyde; experimental structure from HCP92; s
C 0.0000 0.0000 0.0000
O 0.0000 0.0000 1.208
H 0.9490 0.0000 -0.5873
H -0.9490 0.0000 -0.5873
5
Carbon tetraiodide; experimental structure from HCP92; m
C 0.0000 0.0000 0.0000
I 1.2411 -1.2411 1.2411
I -1.2411 1.2411 1.2411
I -1.2411 -1.2411 -1.2411
I 1.2411 1.2411 -1.2411
11
Cyclopentadiene; experimental structure from HCP92; l
C 0.735000 0.000000 0.000000
C -0.735000 0.000000 0.000000
C 1.180760 0.000000 1.265805
C -1.180760 0.000000 1.265805
C -0.003091 0.000000 2.209296
H 2.228506 0.000000 1.566354
H 1.364644 0.000000 -0.889746
H -1.364960 0.000000 -0.889523
H -2.228838 0.000000 1.565193
H -0.001086 0.885447 2.844969
H -0.005702 -0.882815 2.848618
3
Copper cyanide; Experimental structure from HCP92; s
C 0.0000 0.0000 0.0000
N 0.0000 0.0000 1.158
Cu 0.0000 0.0000 -1.832
5
Carbon tetrabromide; experimental structure from HCP92; m
C 0.0000 0.0000 0.0000
Br 1.1172 -1.1172 1.1172
Br -1.1172 1.1172 1.1172
Br -1.1172 -1.1172 -1.1172
Br 1.1172 1.1172 -1.1172
5
Carbon tetrachloride; experimental structure from HCP92; m
C 0.0000 0.0000 0.0000
Cl 1.0202 -1.0202 1.0202
Cl -1.0202 1.0202 1.0202
Cl -1.0202 -1.0202 -1.0202
Cl 1.0202 1.0202 -1.0202
8
Urea; experimental structure from godfrey97; m
O 0.0000 1.3049 0.0000
C 0.0000 0.0838 0.0000
N 1.1603 -0.6595 0.0000
N -1.1603 -0.6595 -0.0000
H 1.1383 -1.5964 0.3424
H 1.9922 -0.0940 0.1760
H -1.1383 -1.5964 -0.3424
H -1.9922 -0.0940 -0.1760
6
Vynil bromide; experimental structure from HCP92; m
C 0.000000 0.000000 0.000000
C 0.000000 0.000000 1.325600
H -0.895976 0.000000 -0.602298
H -0.894897 0.000000 1.927173
H 0.908386 0.000000 -0.581003
Br 1.357668 0.000000 2.194533
6
Vynil iodide; experimental structure from HCP92; m
C 0.000000 0.000000 0.000000
C 0.000000 0.000000 1.328000
H -0.903971 0.000000 -0.595154
H -0.899347 0.000000 1.924168
H 0.912883 0.000000 -0.577101
I 1.747544 0.000000 2.461568
15
Ethoxy ethane; experimental structure from kuc98; l
O 0.0000 0.0000 0.2696
C 0.0000 1.1705 -0.5184
C 0.0000 -1.1705 -0.5184
C 0.0000 2.3716 0.4082
C 0.0000 -2.3716 0.4082
H -0.8879 1.1870 -1.1676
H 0.8879 1.1870 -1.1676
H 0.8879 -1.1870 -1.1676
H -0.8879 -1.1870 -1.1676
H 0.0000 3.2961 -0.1729
H 0.0000 -3.2961 -0.1729
H 0.8840 2.3552 1.0456
H -0.8840 2.3552 1.0456
H -0.8840 -2.3552 1.0456
H 0.8840 -2.3552 1.0456
14
Aniline; Structure from HCP92; l
C -1.086143 -0.870526 0.000000
C 0.210840 -1.375886 0.000000
C 1.296883 -0.505360 0.000000
C 1.086142 0.870526 0.000000
C -0.210841 1.375786 0.000000
C -1.296983 0.505261 0.000000
H -1.932704 -1.548451 0.000000
H 0.374980 -2.447943 0.000000
H 2.307474 -0.899002 0.000000
H 1.932383 1.548850 0.000000
H -2.307832 0.898242 0.000000
N -0.428501 2.790157 0.000000
H 0.323567 3.340664 0.346569
H -1.327164 3.070170 0.333980
16
Cyclooctatetraene; experimental structure from krummli08, l
C -0.2627 -1.6663 0.3833
C 1.0331 -1.3409 0.3827
C -1.0297 1.3407 0.3845
C 0.2630 1.6666 0.3835
C -1.3424 -1.0272 -0.3796
C 1.6770 -0.2635 -0.3837
C -1.6841 0.2615 -0.3911
C 1.3455 1.0312 -0.3823
H -0.5690 -2.5492 0.9659
H 1.7214 -1.9720 0.9656
H -1.7184 1.9710 0.9702
H 0.5706 2.5481 0.9698
H -1.9688 -1.7275 -0.9575
H 2.5603 -0.5678 -0.9650
H -2.5689 0.5611 -0.9710
H 1.9751 1.7236 -0.9613
2
Carbon monoxide; experimental structure from HCP92; s
C 0.0000 0.0000 0.0000
O 0.0000 0.0000 1.283
9
Ethanol; Experimental structure from cou98; m
C 1.1879 -0.3829 0.0000
C 0.0000 0.5526 0.0000
O -1.1867 -0.2472 0.0000
H -1.9237 0.3850 0.0000
H 2.0985 0.2306 0.0000
H 1.1184 -1.0093 0.8869
H 1.1184 -1.0093 -0.8869
H -0.0227 1.1812 0.8852
H -0.0227 1.1812 -0.8852
5
Formic Acid; experimental structure from HCP92; m
O 0.9858 0.0000 2.0307
H -1.0241 0.0000 1.7361
C 0.0000 0.0000 1.3430
O 0.0000 0.0000 0.0000
H 0.9329 0.0000 -0.2728
15
Thymine; TM optimized def2-QZVP pbe; l
C 0.5676469 0.0000748 -1.1919386
C 1.5304659 0.0002388 -0.2353148
H 2.5926489 0.0003404 -0.4816273
C -0.8332110 0.0000968 -0.7623841
O -1.8038589 0.0001316 -1.5105895
N -1.0160281 0.0001744 0.6372389
H -1.9813565 0.0002431 0.9610129
C -0.0490742 0.0002212 1.6309425
O -0.2873837 -0.0005911 2.8289393
N 1.2432728 0.0002954 1.1110067
H 1.9834347 0.0004963 1.8040615
C 0.8557798 -0.0004840 -2.6602502
H 1.9357502 -0.0001999 -2.8533074
H 0.4097225 0.8785617 -3.1465795
H 0.4104462 -0.8804337 -3.1455944
12
Uracil; TM def2-QZVP optimized pbe structure; l
H 1.7181113 -0.0000002 -2.1244327
C 1.1438667 -0.0000001 -1.2038069
C 1.7446080 -0.0000000 0.0097511
H 2.8271212 -0.0000001 0.1298240
C -0.3090145 0.0000000 -1.2970091
O -0.9725128 -0.0000001 -2.3249912
N -0.9523747 0.0000001 -0.0343227
H -1.9701793 0.0000002 -0.0511160
C -0.3751368 0.0000001 1.2248796
O -0.9991833 -0.0000001 2.2733353
N 1.0223980 0.0000001 1.1766034
H 1.4813173 0.0000001 2.0806653
6
Methanol; experimental structure from HCP92; m
C -0.722791 -0.007039 0.000000
O 0.701687 0.011691 0.000000
H -1.022488 -1.059189 0.000000
H -1.162308 0.455180 -0.888335
H -1.148266 0.468270 0.888264
H 0.990233 0.911667 0.000000
13
Cytosine; TM def2-QZVP pbe optimized; l
H -2.0638946 1.7581987 -0.0048606
C -1.1537688 1.1649096 0.0014411
C 0.0751951 1.7542640 0.0005025
H 0.2153507 2.8348293 0.0000624
N 1.1910674 0.9892600 -0.0011780
H 2.1178150 1.4035814 -0.0026938
C 1.1663885 -0.4437838 -0.0000952
O 2.2347026 -1.0410121 -0.0014923
N -0.0756682 -1.0234974 0.0071744
C -1.1667470 -0.2723068 0.0031814
N -2.3615150 -0.9269214 -0.0250037
H -2.3405765 -1.9329874 0.0897975
H -3.2271802 -0.4358623 0.1455697
12
Benzene; experimental structure from HCP92; l
C 0.0000 1.3990 0.0000
C 1.2115 0.6995 0.0000
C 1.2115 -0.6995 0.0000
C 0.0000 -1.3990 0.0000
C -1.2115 -0.6995 0.0000
C -1.2115 0.6995 0.0000
H 0.0000 2.5000 0.0000
H 2.1651 1.2500 0.0000
H 2.1651 -1.2500 0.0000
H 0.0000 -2.5000 0.0000
H -2.1651 -1.2500 0.0000
H -2.1651 1.2500 0.0000
15
Adenine; TM optimized def2-QZVP pbe; l
C -0.7843450 0.0024660 0.6854944
C 0.5301823 0.0009168 0.1951947
N -1.9138024 0.0022584 -0.0334730
C -1.6479109 -0.0019330 -1.3472026
H -2.5169904 -0.0044917 -2.0095241
N -0.4540095 -0.0051210 -1.9657824
C 0.6617763 -0.0009654 -1.2107858
N 1.8686255 0.0181736 -1.8266445
H 2.7131398 -0.0801668 -1.2801876
H 1.9011412 -0.0813319 -2.8324875
N 1.4556976 -0.0028403 1.2254693
H 1.1016503 -0.0046108 3.3314279
C 0.7173645 -0.0023279 2.3155892
N -0.6380338 0.0012265 2.0572467
H -1.3931273 0.0022322 2.7328517
16
Guanine; TM optimized def2-QZVP pbe functional; l
C -0.8909136 0.0022495 0.4879726
C 0.4648657 0.0066008 0.8428894
N -1.4589692 0.0149180 -0.7432767
C -0.5646417 0.0081792 -1.7097505
N 0.6167192 0.0012409 2.2159144
H -0.8858269 -0.0099074 3.7340662
C -0.6098052 -0.0051706 2.6839376
N -1.5660059 -0.0044593 1.6825133
H -2.5739287 -0.0104122 1.7887665
C 1.4519352 0.0039931 -0.2048012
O 2.6727207 -0.0060475 -0.1670731
N 0.7873252 0.0064149 -1.4864710
H 1.4327355 -0.0565403 -2.2706380
N -0.9871915 -0.0557168 -3.0197562
H -1.9795941 0.1251659 -3.1279347
H -0.4045996 0.3813093 -3.7247680
5
Methane; experimental structure from HCP92; m
C 0.0000 0.0000 0.0000
H 0.6276 -0.6275 0.6276
H -0.6276 0.6276 0.6276
H -0.6276 -0.6276 -0.6276
H 0.6276 0.6276 -0.6276
8
Ethane; experimental structure from HCP92; m
C 0.000100 0.765700 0.000000
C -0.000100 -0.769300 0.000000
H -0.134892 1.160801 -1.011192
H -0.808178 1.160889 0.622373
H 0.943359 1.160660 0.388723
H 0.808348 -1.164489 -0.622151
H 0.134598 -1.164401 1.011231
H -0.943239 -1.164260 -0.389014
6
Ethylene; experimental structure from HCP92; s
C 0.0000 0.0000 0.0000
C 0.0000 0.0000 1.3290
H 0.9235 0.0000 -0.5637
H -0.9235 0.0000 -0.5637
H 0.9235 0.0000 1.8927
H -0.9235 0.0000 1.8927
4
Acetylene; experimental structure from HCP92; s
C 0.0000 0.0000 0.6015
C 0.0000 0.0000 -0.6015
H 0.0000 0.0000 1.6615
H 0.0000 0.0000 -1.6615
3
Hydrogen cyanide; Experimental structure form HCP92; s
C 0.0000 0.0000 0.0000
H 0.0000 0.0000 1.0655
N 0.0000 0.0000 -1.1532
11
Propane; experimental structure form hellwege76; m
C 0.0000 0.5863 -0.0000
C -1.2681 -0.2626 0.0000
C 1.2681 -0.2626 -0.0000
H 0.0000 1.2449 0.8760
H -0.0003 1.2453 -0.8758
H -2.1576 0.3742 0.0000
H 2.1576 0.3743 0.0000
H -1.3271 -0.9014 0.8800
H -1.3271 -0.9014 -0.8800
H 1.3271 -0.9014 -0.8800
H 1.3272 -0.9014 0.8800
1
Krypton; atom; s
Kr 0.0 0.0 0.0
1
Neon; atom; s
Ne 0.0 0.0 0.0
1
Argon; atom; s
Ar 0.0 0.0 0.0
1
Helium; atom; s
He 0.0 0.0 0.0
1
Xenon; atom; s
Xe 0.0 0.0 0.0
3
Sulfer dioxide; experimental structure from HCP92; m
S 0.0000 0.0000 0.0000
O 1.2349 0.0000 0.7226
O -1.2349 0.0000 0.7226
6
Vynil chloride; experimental structure from HCP92; m
C -0.554265 -0.445361 0.111076
C 0.372254 0.438035 -0.234540
H -1.322093 -0.210763 0.831940
H -0.543697 -1.425246 -0.340536
H 1.153254 0.241370 -0.951543
Cl 0.440430 2.028766 0.431795
6
Vynil fluoride; experimental structure from HCP92; m
C 0.000000 0.000000 0.000000
C 0.000000 0.000000 1.321000
H -0.942589 0.000000 -0.521841
H -0.874292 0.000000 1.955045
H 0.922424 0.000000 -0.561725
F 1.142469 0.000000 2.026603
7
Acetaldehyde; structure from HCP 92;m
C 0.000000 0.000000 0.000000
C 0.000000 0.000000 1.515000
O 1.001953 0.000000 2.193373
H -1.019805 0.000000 1.997060
H -0.905700 -0.522900 -0.363000
H 0.000000 1.045800 -0.363000
H 0.905700 -0.522900 -0.363000
3
Carbon disulfide; experimental structure from HCP95; s
C 0.0000 0.0000 0.0000
S 0.0000 0.0000 1.5526
S 0.0000 0.0000 -1.5526
9
Cyclopropane; experimental structure from HCP92; m
C 0.036473 0.859901 -0.182257
C -0.275674 -0.564282 -0.600227
C 0.268426 -0.283892 0.786852
H -0.412409 -0.380348 1.623541
H 1.285827 -0.580215 1.010404
H -0.796804 1.523474 0.013213
H 0.896783 1.350428 -0.620593
H -1.331415 -0.803627 -0.632093
H 0.315621 -1.079884 -1.346828
5
Carbon tetrafluoride; experimental structure from HCP92; m
C 0.0000 0.0000 0.0000
F 0.7638 -0.7638 0.7638
F -0.7638 0.7638 0.7638
F -0.7638 -0.7638 -0.7638
F 0.7638 0.7638 -0.7638
2
Iodine; experimental structure from HCP92; s
I 0.0000 0.0000 0.0000
I 0.0000 0.0000 2.6663
2
Lithium hydride; experimental structure from HCP92; s
Li 0.0000 0.0000 0.0000
H 0.0000 0.0000 1.5949
2
Hydrogen chloride; experimental structure from HCP92; s
H 0.0000 0.0000 0.0000
Cl 0.0000 0.0000 1.2746
2
Sodium chloride; experimental structure from HCP92; s
Na 0.0000 0.0000 0.0000
Cl 0.0000 0.0000 2.3609
2
Hydrogen fluoride; experimental structure from HCP92; s
H 0.0000 0.0000 0.0000
F 0.0000 0.0000 0.9169
4
Amonia; experimental structure from HCP92; s
N 0.0000 0.0000 0.0000
H 0.0000 -0.9377 -0.3816
H 0.8121 0.4689 -0.3816
H -0.8121 0.4689 -0.3816
2
Potassium hydride; experimental structure from HCP92; s
K 0.0000 0.0000 0.0000
H 0.0000 0.0000 2.244
4
Hydrogen peroxide; experimental structure from HCP92; s
O 0.0000 0.7375 -0.0528
O 0.0000 -0.7375 -0.0528
H 0.8190 0.8170 0.4220
H -0.8190 -0.8170 0.4220
2
Bromine; experimental structure from HCP92; s
Br 0.0000 0.0000 0.0000
Br 0.0000 0.0000 2.2811
2
Nitrogen; experimental structure from HCP92; s
N 0.0000 0.0000 0.0000
N 0.0000 0.0000 1.0977
3
Water; experimental structure from HCP92; s
O 0.0000 0.0000 0.0000
H 0.7571 0.0000 0.5861
H -0.7571 0.0000 0.5861
2
Potassium bromide; experimental structure from HCP92; s
Br 0.0000 0.0000 0.0000
K 0.0000 0.0000 2.8208
2
Fluorine; experimental structure from HCP92; s
F 0.0000 0.0000 0.0000
F 0.0000 0.0000 1.4119
2
Chlorine; experimental structure from HCP92; s
Cl 0.0000 0.0000 0.0000
Cl 0.0000 0.0000 1.9878
5
Germane; experimental structure from HCP92; m
Ge 0.0000 0.0000 0.0000
H 0.8805 -0.8805 0.8805
H -0.8805 0.8805 0.8805
H -0.8805 -0.8805 -0.8805
H 0.8805 0.8805 -0.8805
4
Hydrogen azide; experimental structure from HCP92; s
H -0.9585 0.0000 -0.3338
N 0.0000 0.0000 0.0000
N 0.0000 0.0000 1.2450
N 0.1617 0.0000 2.3674
3
Hydrogen sulfide; experimental structure from HCP92; s
S 0.0000 0.0000 0.0000
H 0.9617 0.0000 0.9268
H -0.9617 0.0000 0.9268
3
Magnesium fluoride; experimental structure from HCP92; s
F 0.0000 0.0000 1.771
Mg 0.0000 0.0000 0.0000
F 0.0000 0.0000 -1.771
5
Sulfer tetrafluoride; experimental structure from tolles61; m
S 0.0000 0.0000 0.3726
F 0.0000 1.6430 0.2731
F 0.0000 -1.6430 0.2731
F 1.1969 0.0000 -0.6044
F -1.1969 0.0000 -0.6044
5
Titanium fluoride; experimental structure from HCP92; m
Ti 0.0000 0.0000 0.0000
F 1.0127 -1.0127 1.0127
F -1.0127 1.0127 1.0127
F -1.0127 -1.0127 -1.0127
F 1.0127 1.0127 -1.0127
4
Aluminum trifluoride; experimental structure from HCP92; s
Al 0.0000 0.0000 0.0000
F 0.0000 0.0000 1.633
F 0.0000 1.4142 -0.8165
F 0.0000 -1.4142 -0.8165
4
Aluminum triiodide; experimental structure from HCP92; s
Al 0.0000 0.0000 0.0000
I 0.0000 0.0000 2.461
I 0.0000 2.1313 -1.2305
I 0.0000 -2.1313 -1.2305
4
Arsine; experimental structure from HCP92; s
As 0.0000 0.0000 0.0000
H 0.0000 1.2561 0.8398
H 1.0878 -0.6281 0.8398
H -1.0878 -0.6281 0.8398
3
Magnesium chloride; experimental structure from HCP92; s
Mg 0.0000 0.0000 0.0000
Cl 0.0000 0.0000 2.179
Cl 0.0000 0.0000 -2.179
2
Lithium fluoride; experimental structure from HCP92; s
Li 0.0000 0.0000 0.0000
F 0.0000 0.0000 1.5639
4
Phosphine; experimental structure from HCP92; s
P 0.0000 0.0000 0.0000
H 0.0000 -1.1932 -0.7717
H 1.0333 0.5966 -0.7717
H -1.0333 0.5966 -0.7717
5
Silane; experimental structure from HCP92; m
Si 0.0000 0.0000 0.0000
H 0.8544 -0.8544 0.8544
H -0.8544 0.8544 0.8544
H -0.8544 -0.8544 -0.8544
H 0.8544 0.8544 -0.8544