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This commit is contained in:
Pierre-Francois Loos 2019-10-02 17:33:02 +02:00
parent 91dda079fb
commit 7ea65fad3b
6 changed files with 38685 additions and 38577 deletions
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5
Data/DNA_G0W0PBE0_def2SVP.dat Normal file
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@ -0,0 +1,5 @@
A 73-24-5 -7.619669 -1.188807989121034E-002 -1.347846624909449E-002 -7.748 -7.975 -8.15
T 65-71-4 -8.430762 -1.213173859277770E-002 -1.403130444037225E-002 -8.489 -8.708 -8.866
G 73-40-5 -7.314073 -1.205464000600519E-002 -1.378918997228398E-002 -7.461 -7.691 -7.872
C 71-30-7 -7.971438 -1.309683725056005E-002 -1.554126377782151E-002 -8.067 -8.287 -8.449
U 66-22-8 -8.814516 -1.240474844370148E-002 -1.441015016892908E-002 -9.017 -9.223 -9.382

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Data/GW20_G0W0HF_cc-pV5Z.dat
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@ -7,7 +7,7 @@ FH -16.524584 -3.251282201528139E-003 -3.097857003119715E-003
Ar -16.080616 -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 Null -2.918818049370771E-003 -2.536120899514660E-003 HCl -13.048724 -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
@ -16,5 +16,5 @@ 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 Null -2.215741779307986E-003 -1.871790888978447E-003 SH2 -10.723816 -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
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@ -4,10 +4,10 @@ H2 -16.206853 -4.961599011687267E-004 -4.422418181547167E-004
Li2 -5.305036 -4.884624644081550E-004 -4.680850896011144E-004 Li2 -5.305036 -4.884624644081550E-004 -4.680850896011144E-004
LiH -7.594260 -6.451754459242277E-004 -5.821729266742688E-004 LiH -7.594260 -6.451754459242277E-004 -5.821729266742688E-004
FH -15.851289 -3.214455279720408E-003 -3.066160895599462E-003 FH -15.851289 -3.214455279720408E-003 -3.066160895599462E-003
Ar Null -3.635281521378305E-003 -3.274159376695460E-003 Ar -15.498432 -3.635281521378305E-003 -3.274159376695460E-003
H2O -12.4712902 -2.608767892325600E-003 -2.401954652196870E-003 H2O -12.4712902 -2.608767892325600E-003 -2.401954652196870E-003
LiF -10.9356336 -3.174534102631832E-003 -2.989672659339038E-003 LiF -10.9356336 -3.174534102631832E-003 -2.989672659339038E-003
HCl Null -2.922347178116597E-003 -2.541946652023031E-003 HCl -12.571194 -2.922347178116597E-003 -2.541946652023031E-003
BeO -9.735301 -2.408647381960089E-003 -2.192070800504009E-003 BeO -9.735301 -2.408647381960089E-003 -2.192070800504009E-003
CO -14.179312 -1.901201250406083E-003 -1.693478434481804E-003 CO -14.179312 -1.901201250406083E-003 -1.693478434481804E-003
N2 -15.495458 -2.324024178529141E-003 -2.109483647000155E-003 N2 -15.495458 -2.324024178529141E-003 -2.109483647000155E-003
@ -16,5 +16,5 @@ BH3 -13.2577528 -8.374558370263800E-004 -7.305320528076528E-004
NH3 -10.7473694 -1.843317395551529E-003 -1.640727150061223E-003 NH3 -10.7473694 -1.843317395551529E-003 -1.640727150061223E-003
BF -10.943281 -1.023589997734656E-003 -8.785932431435573E-004 BF -10.943281 -1.023589997734656E-003 -8.785932431435573E-004
BN -11.601477 -1.907297096801987E-003 -1.668367193760015E-003 BN -11.601477 -1.907297096801987E-003 -1.668367193760015E-003
SH2 Null -2.222579466227525E-003 -1.879443052826443E-003 SH2 -10.303107 -2.222579466227525E-003 -1.879443052826443E-003
F2 -15.639854 -3.533559540576337E-003 -3.407120565266995E-003 F2 -15.639854 -3.533559540576337E-003 -3.407120565266995E-003

BIN
Data/IP_G0W0HF.pdf
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Data/IP_G0W0PBE0.pdf
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Notebooks/GW100.nb
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