bib file

Data/GW20_G0W0HF_def2SVP.dat

@@ -1,20 +1,20 @@
-He	24.32
-Ne      20.98
-H2      16.24
-Li2     5.03
-LiH     7.81
-FH      15.64
-Ar      15.31
-H2O     12.27
-LiF     10.51
-HCl     12.31
-BeO     9.63
-CO      14.73
-N2      16.98
-CH4     14.51
-BH3     13.42
-NH3     10.61
-BF      10.98
-BN      11.36
-SH2     10.07
-F2      16.03
+He	24.32	-1.083224761967576E-002 -1.235673653306658E-002
+Ne      20.98   -1.902668872559364E-002 -2.659823101171220E-002
+H2      16.24   -6.269891783680807E-003 -6.168812342653466E-003
+Li2     5.03     -4.785163780470224E-003 -3.214614203979717E-003
+LiH     7.81     -7.009603200185741E-003 -5.492118600393164E-003
+FH      15.64   -1.750296415260928E-002 -2.350017323504275E-002
+Ar      15.31   -1.634392236606929E-002 -1.896323278735809E-002
+H2O     12.27    -1.541097192762067E-002 -1.928137341058958E-002
+LiF     10.51    -1.720698189254088E-002 -2.274807786384642E-002
+HCl     12.31    -1.485422207707641E-002 -1.607499649763018E-002
+BeO     9.63     -1.467433312291085E-002 -1.762186335154722E-002
+CO      14.73   -1.143698525921696E-002 -1.249786807813870E-002
+N2      16.98   -1.303519474894680E-002 -1.529086807344357E-002
+CH4     14.51    -9.205460542169613E-003 -9.827025368782334E-003
+BH3     13.42    -7.730451546871704E-003 -7.739381347098398E-003
+NH3     10.61    -1.277484992684622E-002 -1.449259429282489E-002
+BF      10.98   -7.173173729011380E-003 -6.490582058204054E-003
+BN      11.36   -1.149971534339401E-002 -1.260248092353631E-002
+SH2     10.07    -1.301770883966854E-002 -1.325901945255763E-002
+F2      16.03   -1.854313446302313E-002 -2.497511038084508E-002

Data/GW20_G0W0HF_def2TZVPP.dat

@@ -1,20 +1,20 @@
-He 24.61
-Ne 21.35
-H2 16.48
-Li2 5.29
-LiH 8.15
-FH  16.17
-Ar 15.73
-H2O 12.82
-LiF 11.31
-HCl 12.77
-BeO 9.76
-CO  15.00
-N2 17.07
-CH4 14.74
-BH3 13.64
-NH3 11.14
-BF  11.26
-BN 11.69
-SH2 10.48
-F2  16.27
+He 24.61	-4.155322987062520E-003 -4.065085581898951E-003
+Ne 21.35        -1.042621815897972E-002 -1.297276534050023E-002
+H2 16.48        -2.401193581790703E-003 -2.106940514129723E-003
+Li2 5.29         -2.271819871638646E-003 -1.470943760423491E-003
+LiH 8.15         -2.627209678120389E-003 -1.958272090182549E-003
+FH  16.17       -9.390471210680025E-003 -1.099685223853125E-002
+Ar 15.73        -8.721197344101291E-003 -8.757765761351082E-003
+H2O 12.82        -8.094641918270622E-003 -8.895673518178722E-003
+LiF 11.31        -9.478891038702789E-003 -1.072713453960932E-002
+HCl 12.77        -7.489261534345298E-003 -7.201039444797608E-003
+BeO 9.76         -8.123716036916808E-003 -8.428146343287651E-003
+CO  15.00       -6.260222339178155E-003 -6.345905328647997E-003
+N2 17.07        -7.034446239704195E-003 -7.244250204273175E-003
+CH4 14.74        -4.382470704531036E-003 -4.160084863059917E-003
+BH3 13.64        -3.518764119982117E-003 -3.164442754670434E-003
+NH3 11.14        -6.286977701664640E-003 -6.337648975913983E-003
+BF  11.26       -3.619879341549353E-003 -3.245783627036542E-003
+BN 11.69        -6.198041762480546E-003 -6.069346512873175E-003
+SH2 10.48        -6.122519434944069E-003 -5.594012346687360E-003
+F2  16.27       -1.009778683821192E-002 -1.205677595072390E-002

Data/GW20_G0W0PBE_def2QZVP.dat

@@ -1,20 +1,20 @@
-He	23.48
-Ne      20.38
-H2      15.81
-Li2     4.99
-LiH     6.55
-FH      15.30
-Ar      15.13
-H2O     11.97
-LiF     9.95
-HCl     12.25
-BeO     8.62
-CO      13.57
-N2      14.89
-CH4     13.93
-BH3     12.87
-NH3     10.31
-BF      10.56
-BN      11.01
-SH2     10.03
-F2      14.96
+He	23.48	-1.997324745391456E-003 -1.850802803304602E-003
+Ne      20.38   -6.322301359999134E-003 -6.971952900560241E-003
+H2      15.81   -1.045309618837002E-003 -9.084102111918909E-004
+Li2     4.99     -1.232593674838952E-003 -9.286424136000784E-004
+LiH     6.55     -1.269853648201570E-003 -1.030609701738212E-003
+FH      15.30   -5.395441625038589E-003 -5.562130472126384E-003
+Ar      15.13   -5.371770214221379E-003 -5.057894627575724E-003
+H2O     11.97    -4.454717158503423E-003 -4.352582182140534E-003
+LiF     9.95     -5.425303692736716E-003 -5.452453918831657E-003
+HCl     12.25    -4.465514016672193E-003 -4.036548711975071E-003
+BeO     8.62     -4.531372626202084E-003 -4.287438847341771E-003
+CO      13.57   -3.372832929564403E-003 -3.107261165852333E-003
+N2      14.89   -4.076701512487887E-003 -3.871184209209662E-003
+CH4     13.93    -2.108368776438727E-003 -1.872107903551930E-003
+BH3     12.87    -1.644364056641379E-003 -1.419512492160228E-003
+NH3     10.31    -3.232143920297652E-003 -2.960884191223434E-003
+BF      10.56   -1.874144061558473E-003 -1.619451669958388E-003
+BN      11.01   -3.376289850560608E-003 -3.039963926482861E-003
+SH2     10.03    -3.491227158960432E-003 -3.017442770335328E-003
+F2      14.96   -5.923843498779722E-003 -6.217172289802977E-003

Data/GW20_G0W0PBE_def2TZVPP.dat

@@ -1,20 +1,20 @@
-He	23.75
-Ne      20.42
-H2      15.81
-Li2     5.00
-LiH     6.48
-FH      15.22
-Ar      15.03
-H2O     11.87
-LiF     9.69
-HCl     12.13
-BeO     9.05
-CO      13.43
-N2      14.73
-CH4     13.84
-BH3     12.78
-NH3     10.22
-BF      10.39
-BN      10.99
-SH2     9.91
-F2      14.82
+He	23.75	-4.132283899745985E-003 -4.044330098978391E-003
+Ne      20.42   -1.039866990898010E-002 -1.292795253089060E-002
+H2      15.81   -2.390046143822044E-003 -2.102079571630461E-003
+Li2     5.00     -2.305551601066535E-003 -1.539881703896120E-003
+LiH     6.48     -2.546267562900819E-003 -1.925794840590497E-003
+FH      15.22   -9.318448901176743E-003 -1.093466986168902E-002
+Ar      15.03   -8.683087595072620E-003 -8.717002368930847E-003
+H2O     11.87    -8.003378967982698E-003 -8.834359496191326E-003
+LiF     9.69     -9.310151839356491E-003 -1.056166782507529E-002
+HCl     12.13    -7.438867218542700E-003 -7.150966172348930E-003
+BeO     9.05     -8.021896754059758E-003 -8.416497131904779E-003
+CO      13.43   -6.233144451996454E-003 -6.335049890304843E-003
+N2      14.73   -7.371649312523970E-003 -7.889332524505348E-003
+CH4     13.84    -4.404995864212487E-003 -4.200649695546495E-003
+BH3     12.78    -3.537318011476866E-003 -3.191244559638482E-003
+NH3     10.22    -6.228783531224379E-003 -6.308894888207772E-003
+BF      10.39   -3.730841758831496E-003 -3.396745724879491E-003
+BN      10.99   -6.254330346999882E-003 -6.199080361252814E-003
+SH2     9.91     -6.078280069439165E-003 -5.553778786113159E-003
+F2      14.82   -1.007369289939612E-002 -1.205593916918712E-002