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Added GAMESS CC results

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This commit is contained in:
Anthony Scemama 2021-07-26 15:02:40 +02:00
parent b026cbdea7
commit 4e9035d08c
2 changed files with 3931 additions and 216 deletions
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130
Data/CC_cc-pvdz.txt
View File

@ -27,7 +27,16 @@ CC4 -193.546686469127337 -0.738366684546823
CCSD -193.515557363805186 -0.707237579224683
CCSDT -193.544566492999309 -0.736246708418799
CCSDTQ -193.546522140393336 -0.738202355812839
CCSD(T) -193.5438903 -0.7355705154
CCSD[T] -193.5445243262 -0.7362045408
CCSD(T) -193.5438903507 -0.7355705652
R-CCSD[T] -193.5378570028 -0.7295372174
R-CCSD(T) -193.5373549904 -0.7290352049
CCSD(TQ),B -193.5443570505 -0.7360372650
R1-CCSD(TQ),A -193.5371158817 -0.7287960963
R1-CCSD(TQ),B -193.5370960385 -0.7287762531
R2-CCSD(TQ),A -193.5373606574 -0.7290408720
R2-CCSD(TQ),B -193.5373095301 -0.7289897447
=====
Furan
@ -56,7 +65,16 @@ CC4 -229.410178829371802 -0.766866256888079
CCSD -229.378285257894248 -0.734972685409664
CCSDT -229.407644692870491 -0.764332120385917
CCSDTQ -229.409966781261375 -0.76665420877679
CCSD(T) -229.4073471 -0.7640345275
CCSD[T] -229.4086105533 -0.7652979707
CCSD(T) -229.4073470629 -0.7640344803
R-CCSD[T] -229.4019528090 -0.7586402265
R-CCSD(T) -229.4009408311 -0.7576282485
CCSD(TQ),B -229.4077927640 -0.7644801815
R1-CCSD(TQ),A -229.4007307328 -0.7574181502
R1-CCSD(TQ),B -229.4007277896 -0.7574152071
R2-CCSD(TQ),A -229.4012711927 -0.7579586102
R2-CCSD(TQ),B -229.4011607715 -0.7578481889
=========
Imidazole
@ -85,7 +103,16 @@ CC4 -225.612560996345906 -0.777204281879068
CCSD -225.579555600773460 -0.744198886306645
CCSDT -225.609907888416501 -0.774551173949665
CCSDTQ -225.612306190838837 -0.776949476371663
CCSD(T) -225.6098794 -0.7745226855
CCSD[T] -225.6108278651 -0.7754711401
CCSD(T) -225.6098793518 -0.7745226269
R-CCSD[T] -225.6039712374 -0.7686145124
R-CCSD(T) -225.6032078455 -0.7678511205
CCSD(TQ),B -225.6104275857 -0.7750708607
R1-CCSD(TQ),A -225.6030313956 -0.7676746706
R1-CCSD(TQ),B -225.6030424564 -0.7676857314
R2-CCSD(TQ),A -225.6035079574 -0.7681512324
R2-CCSD(TQ),B -225.6033739243 -0.7680171993
=======
Pyrrole
@ -115,7 +142,16 @@ CC4 -209.586191075800997 -0.757576382167585
CCSD -209.554327546276966 -0.725712852643528
CCSDT -209.583798415096226 -0.755183721462796
CCSDTQ -209.58597559275506 -0.757360899120397
CCSD(T) -209.5835546 -0.7549399064
CCSD[T] -209.5842802107 -0.7556655107
CCSD(T) -209.5835546200 -0.7549399199
R-CCSD[T] -209.5776642284 -0.7490495283
R-CCSD(T) -209.5770820626 -0.7484673625
CCSD(TQ),B -209.5840448744 -0.7554301744
R1-CCSD(TQ),A -209.5768727045 -0.7482580045
R1-CCSD(TQ),B -209.5768771835 -0.7482624835
R2-CCSD(TQ),A -209.5772338327 -0.7486191326
R2-CCSD(TQ),B -209.5771293561 -0.7485146561
=========
Thiophene
@ -144,7 +180,15 @@ CC4 -552.048664989321765 -0.727662544525096
CCSD -552.015457778804375 -0.694455334004781
CCSDT -552.046137469176301 -0.725135024376793
CCSDTQ -552.048452934484089 -0.727450489687365
CCSD(T) -552.0458121 -0.7248096552
CCSD[T] -552.0466471061 -0.7256446632
CCSD(T) -552.0458123011 -0.7248098582
R-CCSD[T] -552.0393229199 -0.7183204770
R-CCSD(T) -552.0386602703 -0.7176578274
CCSD(TQ),B -552.0462260016 -0.7252235587
R1-CCSD(TQ),A -552.0382928991 -0.7172904562
R1-CCSD(TQ),B -552.0383031587 -0.7173007158
R2-CCSD(TQ),A -552.0386771706 -0.7176747277
R2-CCSD(TQ),B -552.0385749619 -0.7175725190
=======
Benzene
@ -176,7 +220,16 @@ CC4 -231.582831060510870 -0.860586074871286
CCSD -231.544033762253434 -0.821788776613854
CCSDT -231.580171299040643 -0.857926313401076
CCSDTQ -231.582610176865614 -0.860365191225800
CCSD(T) -231.5797739 -0.8575289144
CCSD[T] -231.5804698197 -0.8582248386
CCSD(T) -231.5797739196 -0.8575289386
R-CCSD[T] -231.5711846669 -0.8489396858
R-CCSD(T) -231.5706457581 -0.8484007771
CCSD(TQ),B -231.5800226873 -0.8577777063
R1-CCSD(TQ),A -231.5698779665 -0.8476329854
R1-CCSD(TQ),B -231.5698721480 -0.8476271670
R2-CCSD(TQ),A -231.5702396056 -0.8479946246
R2-CCSD(TQ),B -231.5700968675 -0.8478518864
========
Pyrazine
@ -206,7 +259,16 @@ CC4 -263.605647787083853 -0.902636842327822
CCSD -263.564039462108155 -0.861028517352127
CCSDT -263.602361678440957 -0.899350733684886
CCSDTQ -263.605341720068964 -0.902330775312939
CCSD(T) -263.6024318 -0.8994208552
CCSD[T] -263.6034413070 -0.9004303611
CCSD(T) -263.6024317808 -0.8994208348
R-CCSD[T] -263.5934869966 -0.8904760506
R-CCSD(T) -263.5927036682 -0.8896927223
CCSD(TQ),B -263.6028552873 -0.8998443413
R1-CCSD(TQ),A -263.5920040986 -0.8889931526
R1-CCSD(TQ),B -263.5920165738 -0.8890056278
R2-CCSD(TQ),A -263.5925816541 -0.8895707081
R2-CCSD(TQ),B -263.5923704825 -0.8893595365
==========
Pyridazine
@ -236,7 +298,16 @@ CC4 -263.577327205407130 -0.907453759605642
CCSD -263.534747974086542 -0.864874528282081
CCSDT -263.573862010899859 -0.903988565095408
CCSDTQ -263.576990082064299 -0.907116636262810
CCSD(T) -263.5739685 -0.9040950542
CCSD[T] -263.5750081022 -0.9051346468
CCSD(T) -263.5739685173 -0.9040950620
R-CCSD[T] -263.5647306034 -0.8948571481
R-CCSD(T) -263.5639261215 -0.8940526661
CCSD(TQ),B -263.5744545990 -0.9045811436
R1-CCSD(TQ),A -263.5632356454 -0.8933621901
R1-CCSD(TQ),B -263.5632427278 -0.8933692724
R2-CCSD(TQ),A -263.5638313386 -0.8939578832
R2-CCSD(TQ),B -263.5636020954 -0.8937286400
========
Pyridine
@ -267,7 +338,16 @@ CC4 -247.596006679647360 -0.880821972634781
CCSD -247.555886089592008 -0.840701382579433
CCSDT -247.593059610264277 -0.877874903251700
CCSDTQ -247.596006679647360 -0.880821972634781
CCSD(T) -247.592917 -0.877732293
CCSD[T] -247.5938457563 -0.8786610490
CCSD(T) -247.5929169946 -0.8777322873
R-CCSD[T] -247.5842095725 -0.8690248653
R-CCSD(T) -247.5834864199 -0.8683017127
CCSD(TQ),B -247.5932141222 -0.8780294149
R1-CCSD(TQ),A -247.5827278301 -0.8675431229
R1-CCSD(TQ),B -247.5827345106 -0.8675498034
R2-CCSD(TQ),A -247.5832042324 -0.8680195252
R2-CCSD(TQ),B -247.5830339582 -0.8678492510
==========
Pyrimidine
@ -297,7 +377,16 @@ CC4 -263.612916665641080 -0.899263868742531
CCSD -263.571629105471231 -0.857976308572695
CCSDT -263.609733227090373 -0.896080430191809
CCSDTQ -263.612628875418693 -0.898976078520330
CCSD(T) -263.6098782 -0.8962254031
CCSD[T] -263.6111505052 -0.8974977037
CCSD(T) -263.6098781612 -0.8962253597
R-CCSD[T] -263.6011437775 -0.8874909761
R-CCSD(T) -263.6001444137 -0.8864916123
CCSD(TQ),B -263.6101607033 -0.8965079019
R1-CCSD(TQ),A -263.5993553459 -0.8857025445
R1-CCSD(TQ),B -263.5993805319 -0.8857277305
R2-CCSD(TQ),A -263.5999432875 -0.8862904860
R2-CCSD(TQ),B -263.5997605561 -0.8861077546
=========
Tetrazine
@ -324,7 +413,16 @@ CC4 -295.571623462749471 -0.955880388848436
CCSD -295.524844022789694 -0.909100948888639
CCSDT -295.567328187306430 -0.951585113405389
CCSDTQ -295.571171239813680 -0.955428165912650
CCSD(T) -295.5679913 -0.9522482261
CCSD[T] -295.5693130530 -0.9535699581
CCSD(T) -295.5679912846 -0.9522481897
R-CCSD[T] -295.5578922308 -0.9421491360
R-CCSD(T) -295.5568707452 -0.9411276503
CCSD(TQ),B -295.5686908730 -0.9529477782
R1-CCSD(TQ),A -295.5562110279 -0.9404679331
R1-CCSD(TQ),B -295.5562385916 -0.9404954968
R2-CCSD(TQ),A -295.5570183181 -0.9412752232
R2-CCSD(TQ),B -295.5567022411 -0.9409591463
========
Triazine
@ -353,5 +451,13 @@ CC4 -279.633395016566340 -0.916075626870853
CCSD -279.591139307707863 -0.873819918012385
CCSDT -279.630035882850507 -0.912716493155011
CCSDTQ -279.633089963354792 -0.915770573661020
CCSD(T) -279.6304634 -0.9131440103
CCSD[T] -279.6321303439 -0.9148109404
CCSD(T) -279.6304634244 -0.9131440209
R-CCSD[T] -279.6217917658 -0.9044723623
R-CCSD(T) -279.6204733160 -0.9031539125
CCSD(TQ),B -279.6306801581 -0.9133607546
R1-CCSD(TQ),A -279.6196264635 -0.9023070600
R1-CCSD(TQ),B -279.6196713075 -0.9023519040
R2-CCSD(TQ),A -279.6203171109 -0.9029977074
R2-CCSD(TQ),B -279.6201338439 -0.9028144404

3609
Data/cc-pvdz Normal file
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