2020-11-03 09:39:14 +01:00
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===============
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Cyclopentadiene
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===============
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2021-07-26 15:02:40 +02:00
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C 0.00000000 0.00000000 -2.33113051
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C 0.00000000 2.22209092 -0.56871188
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C 0.00000000 -2.22209092 -0.56871188
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C 0.00000000 1.38514451 1.83772922
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C 0.00000000 -1.38514451 1.83772922
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H 1.66130504 0.00000000 -3.56414299
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H -1.66130504 0.00000000 -3.56414299
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H 0.00000000 4.16550405 -1.18116624
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H 0.00000000 -4.16550405 -1.18116624
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H 0.00000000 2.54514584 3.51352303
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H 0.00000000 -2.54514584 3.51352303
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2020-11-03 09:39:14 +01:00
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cc-pVDZ 100 BF
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2021-07-26 15:02:40 +02:00
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HF -192.808319784581
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MP2 -193.471694583002 -0.663374798421
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MP3 -193.509358554889360 -0.701038770308868
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MP4 -193.542804948922736 -0.734485164342225
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MP5 -193.5417531 -0.7334333154
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CC2 -193.478187507263 -0.669867722683
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CC3 -193.544894006853781 -0.736574222273275
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CC4 -193.546686469127337 -0.738366684546823
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CCSD -193.515557363805186 -0.707237579224683
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CCSDT -193.544566492999309 -0.736246708418799
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CCSDTQ -193.546522140393336 -0.738202355812839
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CCSD[T] -193.5445243262 -0.7362045408
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CCSD(T) -193.5438903507 -0.7355705652
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R-CCSD[T] -193.5378570028 -0.7295372174
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R-CCSD(T) -193.5373549904 -0.7290352049
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2021-07-26 17:07:27 +02:00
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CR-CCSD[T] -193.5357596466 -0.7274398611
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CR-CCSD(T) -193.5352812197 -0.7269614343
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2021-07-26 15:02:40 +02:00
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CCSD(TQ),B -193.5443570505 -0.7360372650
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R1-CCSD(TQ),A -193.5371158817 -0.7287960963
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R1-CCSD(TQ),B -193.5370960385 -0.7287762531
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R2-CCSD(TQ),A -193.5373606574 -0.7290408720
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R2-CCSD(TQ),B -193.5373095301 -0.7289897447
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2021-07-26 17:07:27 +02:00
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CR-CCSD(TQ),A -193.5373607357 -0.7290409503
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CR-CCSD(TQ),B -193.5373354953 -0.7290157099
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CR-CC(2,3),A -193.5402062615 -0.7318864761
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CR-CC(2,3) -193.5439476033 -0.7356278178
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2021-07-26 15:02:40 +02:00
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2020-11-03 09:39:14 +01:00
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=====
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Furan
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=====
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2021-07-26 15:02:40 +02:00
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C 0.00000000 2.06365826 -0.60051250
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C 0.00000000 -2.06365826 -0.60051250
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C 0.00000000 1.35348578 1.86336416
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C 0.00000000 -1.35348578 1.86336416
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O 0.00000000 0.00000000 -2.13945332
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H 0.00000000 3.86337287 -1.53765695
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H 0.00000000 -3.86337287 -1.53765695
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H 0.00000000 2.59168789 3.47168051
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H 0.00000000 -2.59168789 3.47168051
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2020-11-03 09:39:14 +01:00
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cc-pVDZ 90 BF
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2021-07-26 15:02:40 +02:00
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HF -228.643312572484575
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MP2 -229.350762946309 -0.707450373824
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MP3 -229.371132765573179 -0.727820193088592
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MP4 -229.409940463261933 -0.766627890777360
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MP5 -229.4032058 -0.7598932275
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CC2 -229.360495909412 -0.717183336927
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CC3 -229.409042621239877 -0.765730048755297
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CC4 -229.410178829371802 -0.766866256888079
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CCSD -229.378285257894248 -0.734972685409664
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CCSDT -229.407644692870491 -0.764332120385917
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CCSDTQ -229.409966781261375 -0.76665420877679
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CCSD[T] -229.4086105533 -0.7652979707
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CCSD(T) -229.4073470629 -0.7640344803
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R-CCSD[T] -229.4019528090 -0.7586402265
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R-CCSD(T) -229.4009408311 -0.7576282485
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2021-07-26 17:07:27 +02:00
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CR-CCSD[T] -229.3995940322 -0.7562814496
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CR-CCSD(T) -229.3986918231 -0.7553792406
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2021-07-26 15:02:40 +02:00
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CCSD(TQ),B -229.4077927640 -0.7644801815
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R1-CCSD(TQ),A -229.4007307328 -0.7574181502
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R1-CCSD(TQ),B -229.4007277896 -0.7574152071
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R2-CCSD(TQ),A -229.4012711927 -0.7579586102
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R2-CCSD(TQ),B -229.4011607715 -0.7578481889
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2021-07-26 17:07:27 +02:00
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CR-CCSD(TQ),A -229.4013521348 -0.7580395522
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CR-CCSD(TQ),B -229.4012648895 -0.7579523069
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CR-CC(2,3),A -229.4036412228 -0.7603286403
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CR-CC(2,3) -229.4074963565 -0.7641837740
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2021-07-26 15:02:40 +02:00
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2020-11-03 09:39:14 +01:00
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=========
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Imidazole
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=========
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2021-07-26 15:02:40 +02:00
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C 0.41662795 2.06006259 0.00000000
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C -1.52618386 -1.62343163 0.00000000
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C 1.04160471 -1.93007427 0.00000000
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N -1.90345764 0.94914956 0.00000000
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N 2.24215443 0.38083431 0.00000000
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H 0.65501634 4.07748278 0.00000000
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H -3.57500545 1.84103166 0.00000000
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H -3.06363894 -2.94559167 0.00000000
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H 2.08673940 -3.67001102 0.00000000
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2020-11-03 09:39:14 +01:00
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cc-pVDZ 90 BF
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2021-07-26 15:02:40 +02:00
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HF -224.835356714467
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MP2 -225.555786629729 -0.720429915262
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MP3 -225.573185257380885 -0.737828542914060
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MP4 -225.612580404402507 -0.777223689935675
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MP5 -225.6061324 -0.7707756855
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CC2 -225.564372509771 -0.729015795304
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CC3 -225.611468227039040 -0.776111512572204
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CC4 -225.612560996345906 -0.777204281879068
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CCSD -225.579555600773460 -0.744198886306645
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CCSDT -225.609907888416501 -0.774551173949665
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CCSDTQ -225.612306190838837 -0.776949476371663
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CCSD[T] -225.6108278651 -0.7754711401
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CCSD(T) -225.6098793518 -0.7745226269
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R-CCSD[T] -225.6039712374 -0.7686145124
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R-CCSD(T) -225.6032078455 -0.7678511205
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2021-07-26 17:07:27 +02:00
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CR-CCSD[T] -225.6014738193 -0.7661170944
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CR-CCSD(T) -225.6007786664 -0.7654219414
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2021-07-26 15:02:40 +02:00
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CCSD(TQ),B -225.6104275857 -0.7750708607
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R1-CCSD(TQ),A -225.6030313956 -0.7676746706
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R1-CCSD(TQ),B -225.6030424564 -0.7676857314
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R2-CCSD(TQ),A -225.6035079574 -0.7681512324
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R2-CCSD(TQ),B -225.6033739243 -0.7680171993
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2021-07-26 17:07:27 +02:00
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CR-CCSD(TQ),A -225.6035072311 -0.7681505061
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CR-CCSD(TQ),B -225.6034011970 -0.7680444720
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CR-CC(2,3),A -225.6058165987 -0.7704598738
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CR-CC(2,3) -225.6098254290 -0.7744687040
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2021-07-26 15:02:40 +02:00
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2020-11-03 09:39:14 +01:00
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=======
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Pyrrole
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=======
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C 0.00000000 2.11924634 0.62676569
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C 0.00000000 -2.11924634 0.62676569
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C 0.00000000 1.34568862 -1.85506908
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C 0.00000000 -1.34568862 -1.85506908
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N 0.00000000 0.00000000 2.10934391
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H 0.00000000 0.00000000 4.00257355
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H 0.00000000 3.97648410 1.44830201
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H 0.00000000 -3.97648410 1.44830201
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H 0.00000000 2.56726559 -3.47837232
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H 0.00000000 -2.56726559 -3.47837232
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cc-pVDZ 95 BF
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2021-07-26 15:02:40 +02:00
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HF -208.828614693633
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MP2 -209.524336644342 -0.695721950709
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MP3 -209.549217802376802 -0.720603108743368
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MP4 -209.585073727182163 -0.756459033548742
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MP5 -209.5808736 -0.7522589064
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CC2 -209.531146598564 -0.702531904930
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CC3 -209.584885457786328 -0.756270764152895
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CC4 -209.586191075800997 -0.757576382167585
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CCSD -209.554327546276966 -0.725712852643528
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CCSDT -209.583798415096226 -0.755183721462796
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CCSDTQ -209.58597559275506 -0.757360899120397
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CCSD[T] -209.5842802107 -0.7556655107
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CCSD(T) -209.5835546200 -0.7549399199
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R-CCSD[T] -209.5776642284 -0.7490495283
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R-CCSD(T) -209.5770820626 -0.7484673625
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2021-07-26 17:07:27 +02:00
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CR-CCSD[T] -209.5753343077 -0.7467196077
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CR-CCSD(T) -209.5747964783 -0.7461817782
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2021-07-26 15:02:40 +02:00
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CCSD(TQ),B -209.5840448744 -0.7554301744
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R1-CCSD(TQ),A -209.5768727045 -0.7482580045
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R1-CCSD(TQ),B -209.5768771835 -0.7482624835
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R2-CCSD(TQ),A -209.5772338327 -0.7486191326
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R2-CCSD(TQ),B -209.5771293561 -0.7485146561
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2021-07-26 17:07:27 +02:00
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CR-CCSD(TQ),A -209.5772279583 -0.7486132582
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CR-CCSD(TQ),B -209.5771493668 -0.7485346667
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CR-CC(2,3),A -209.5796802181 -0.7510655180
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CR-CC(2,3) -209.5835387709 -0.7549240708
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2021-07-26 15:02:40 +02:00
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2020-11-03 09:39:14 +01:00
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=========
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Thiophene
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=========
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2021-07-26 15:02:40 +02:00
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C 0.00000000 2.33342542 -0.09858421
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C 0.00000000 -2.33342542 -0.09858421
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C 0.00000000 1.34371718 -2.48297725
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C 0.00000000 -1.34371718 -2.48297725
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S 0.00000000 0.00000000 2.17250692
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H 0.00000000 4.29028016 0.44577296
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H 0.00000000 -4.29028016 0.44577296
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H 0.00000000 2.48760051 -4.16768392
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H 0.00000000 -2.48760051 -4.16768392
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2020-11-03 09:39:14 +01:00
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cc-pVDZ 94 BF
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2021-07-26 15:02:40 +02:00
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HF -551.321002444800
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MP2 -551.982490121638 -0.661487676839
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MP3 -552.010435926354262 -0.689433481554693
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MP4 -552.047578798893028 -0.726576354093504
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MP5 -552.0426013 -0.7215988552
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CC2 -551.990538291387 -0.669535846587
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CC3 -552.047270750728444 -0.726268305928940
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|
CC4 -552.048664989321765 -0.727662544525096
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|
CCSD -552.015457778804375 -0.694455334004781
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|
CCSDT -552.046137469176301 -0.725135024376793
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|
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|
CCSDTQ -552.048452934484089 -0.727450489687365
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|
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CCSD[T] -552.0466471061 -0.7256446632
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CCSD(T) -552.0458123011 -0.7248098582
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|
R-CCSD[T] -552.0393229199 -0.7183204770
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|
|
|
|
R-CCSD(T) -552.0386602703 -0.7176578274
|
2021-07-26 17:07:27 +02:00
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|
|
CR-CCSD[T] -552.0369110307 -0.7159085879
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|
|
|
|
CR-CCSD(T) -552.0362989736 -0.7152965307
|
2021-07-26 15:02:40 +02:00
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CCSD(TQ),B -552.0462260016 -0.7252235587
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R1-CCSD(TQ),A -552.0382928991 -0.7172904562
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R1-CCSD(TQ),B -552.0383031587 -0.7173007158
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R2-CCSD(TQ),A -552.0386771706 -0.7176747277
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R2-CCSD(TQ),B -552.0385749619 -0.7175725190
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2021-07-26 17:07:27 +02:00
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CR-CCSD(TQ),A -552.0387322148 -0.7177297719
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CR-CCSD(TQ),B -552.0386585491 -0.7176561063
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CR-CC(2,3),A -552.0416483694 -0.7206459265
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CR-CC(2,3) Y: -552.0458620548 -0.7248596119
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2020-11-03 09:39:14 +01:00
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=======
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2021-07-26 15:02:40 +02:00
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Benzene
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2020-11-03 09:39:14 +01:00
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=======
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2021-07-26 15:02:40 +02:00
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C 0.00000000 2.63144965 0.00000000
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C -2.27890225 1.31572483 0.00000000
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C -2.27890225 -1.31572483 0.00000000
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C 0.00000000 -2.63144965 0.00000000
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C 2.27890225 -1.31572483 0.00000000
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C 2.27890225 1.31572483 0.00000000
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H -4.04725813 2.33668557 0.00000000
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|
|
H -4.04725813 -2.33668557 0.00000000
|
|
|
|
|
H -0.00000000 -4.67337115 0.00000000
|
|
|
|
|
H 4.04725813 -2.33668557 0.00000000
|
|
|
|
|
H 4.04725813 2.33668557 0.00000000
|
|
|
|
|
H 0.00000000 4.67337115 0.00000000
|
2020-11-03 09:39:14 +01:00
|
|
|
|
|
|
|
|
cc-pVDZ 114 BF
|
|
|
|
|
|
2021-07-26 15:02:40 +02:00
|
|
|
HF -230.722244985640
|
|
|
|
|
MP2 -231.504577062867 -0.782332077228
|
|
|
|
|
MP3 -231.538632128269825 -0.816387142630248
|
|
|
|
|
MP4 -231.580784896961347 -0.858539911321773
|
|
|
|
|
MP5 -231.576028 -0.8537830144
|
|
|
|
|
CC2 -231.511657283736 -0.789412298096
|
|
|
|
|
CC3 -231.581387684239189 -0.859142698599615
|
|
|
|
|
CC4 -231.582831060510870 -0.860586074871286
|
|
|
|
|
CCSD -231.544033762253434 -0.821788776613854
|
|
|
|
|
CCSDT -231.580171299040643 -0.857926313401076
|
|
|
|
|
CCSDTQ -231.582610176865614 -0.860365191225800
|
|
|
|
|
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
|
2021-07-26 17:07:27 +02:00
|
|
|
CR-CCSD[T] -231.5684663994 -0.8462214183
|
|
|
|
|
CR-CCSD(T) -231.5679510449 -0.8457060638
|
2021-07-26 15:02:40 +02:00
|
|
|
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
|
2021-07-26 17:07:27 +02:00
|
|
|
CR-CCSD(TQ),A -231.5702513530 -0.8480063720
|
|
|
|
|
CR-CCSD(TQ),B -231.5701400000 -0.8478950189
|
|
|
|
|
CR-CC(2,3),A -231.5748534344 -0.8526084534
|
|
|
|
|
CR-CC(2,3) -231.5791787233 -0.8569337423
|
2021-07-26 15:02:40 +02:00
|
|
|
|
2020-11-03 09:39:14 +01:00
|
|
|
|
|
|
|
|
========
|
|
|
|
|
Pyrazine
|
|
|
|
|
========
|
|
|
|
|
|
2021-07-26 15:02:40 +02:00
|
|
|
C 0.00000000 2.13188686 1.31510863
|
|
|
|
|
C 0.00000000 -2.13188686 1.31510863
|
|
|
|
|
C 0.00000000 2.13188686 -1.31510863
|
|
|
|
|
C 0.00000000 -2.13188686 -1.31510863
|
|
|
|
|
N 0.00000000 0.00000000 2.66620111
|
|
|
|
|
N 0.00000000 0.00000000 -2.66620111
|
|
|
|
|
H 0.00000000 3.88751412 2.35234226
|
|
|
|
|
H 0.00000000 -3.88751412 2.35234226
|
|
|
|
|
H 0.00000000 3.88751412 -2.35234226
|
|
|
|
|
H 0.00000000 -3.88751412 -2.35234226
|
2020-11-03 09:39:14 +01:00
|
|
|
|
|
|
|
|
cc-pVDZ 104 BF
|
|
|
|
|
|
2021-07-26 15:02:40 +02:00
|
|
|
HF -262.703010944756
|
|
|
|
|
MP2 -263.537628678036 -0.834617733280
|
|
|
|
|
MP3 -263.556666298770153 -0.853655354014131
|
|
|
|
|
MP4 -263.605918033939417 -0.902907089183363
|
|
|
|
|
MP5 -263.596846 -0.8938350552
|
|
|
|
|
CC2 -263.547474392626 -0.844463447870
|
|
|
|
|
CC3 -263.604508857029998 -0.901497912273981
|
|
|
|
|
CC4 -263.605647787083853 -0.902636842327822
|
|
|
|
|
CCSD -263.564039462108155 -0.861028517352127
|
|
|
|
|
CCSDT -263.602361678440957 -0.899350733684886
|
|
|
|
|
CCSDTQ -263.605341720068964 -0.902330775312939
|
|
|
|
|
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
|
2021-07-26 17:07:27 +02:00
|
|
|
CR-CCSD[T] -263.5904282802 -0.8874173342
|
|
|
|
|
CR-CCSD(T) -263.5896914486 -0.8866805026
|
2021-07-26 15:02:40 +02:00
|
|
|
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
|
2021-07-26 17:07:27 +02:00
|
|
|
CR-CCSD(TQ),A -263.5925928754 -0.8895819294
|
|
|
|
|
CR-CCSD(TQ),B -263.5924198168 -0.8894088709
|
|
|
|
|
CR-CC(2,3),A -263.5970059328 -0.8939949868
|
|
|
|
|
CR-CC(2,3) -263.6017227985 -0.8987118525
|
2021-07-26 15:02:40 +02:00
|
|
|
|
2020-11-03 09:39:14 +01:00
|
|
|
|
|
|
|
|
==========
|
|
|
|
|
Pyridazine
|
|
|
|
|
==========
|
|
|
|
|
|
2021-07-26 15:02:40 +02:00
|
|
|
C 0.00000000 1.30150855 -2.31552865
|
|
|
|
|
C 0.00000000 -1.30150855 -2.31552865
|
|
|
|
|
C 0.00000000 2.49271907 0.03513416
|
|
|
|
|
C 0.00000000 -2.49271907 0.03513416
|
|
|
|
|
N 0.00000000 1.26228251 2.23104685
|
|
|
|
|
N 0.00000000 -1.26228251 2.23104685
|
|
|
|
|
H 0.00000000 4.52804172 0.19299731
|
|
|
|
|
H 0.00000000 -4.52804172 0.19299731
|
|
|
|
|
H 0.00000000 2.39011496 -4.03967703
|
|
|
|
|
H 0.00000000 -2.39011496 -4.03967703
|
2020-11-03 09:39:14 +01:00
|
|
|
|
|
|
|
|
cc-pVDZ 104 BF
|
|
|
|
|
|
2021-07-26 15:02:40 +02:00
|
|
|
HF -262.669873445804
|
|
|
|
|
MP2 -263.508614029774 -0.838740583969
|
|
|
|
|
MP3 -263.527149327902 -0.857275882097803
|
|
|
|
|
MP4 -263.577799236667 -0.907925790862876
|
|
|
|
|
MP5 -263.5681322 -0.8982587542
|
|
|
|
|
CC2 -263.518782299415 -0.848908853611
|
|
|
|
|
CC3 -263.576087839704883 -0.906214393900430
|
|
|
|
|
CC4 -263.577327205407130 -0.907453759605642
|
|
|
|
|
CCSD -263.534747974086542 -0.864874528282081
|
|
|
|
|
CCSDT -263.573862010899859 -0.903988565095408
|
|
|
|
|
CCSDTQ -263.576990082064299 -0.907116636262810
|
|
|
|
|
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
|
2021-07-26 17:07:27 +02:00
|
|
|
CR-CCSD[T] -263.5616048918 -0.8917314365
|
|
|
|
|
CR-CCSD(T) -263.5608473759 -0.8909739205
|
2021-07-26 15:02:40 +02:00
|
|
|
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
|
2021-07-26 17:07:27 +02:00
|
|
|
CR-CCSD(TQ),A -263.5638428171 -0.8939693617
|
|
|
|
|
CR-CCSD(TQ),B -263.5636548399 -0.8937813845
|
|
|
|
|
CR-CC(2,3),A -263.5683698364 -0.8984963810
|
|
|
|
|
CR-CC(2,3) -263.5731733265 -0.9032998712
|
2021-07-26 15:02:40 +02:00
|
|
|
|
2020-11-03 09:39:14 +01:00
|
|
|
|
|
|
|
|
========
|
|
|
|
|
Pyridine
|
|
|
|
|
========
|
|
|
|
|
|
|
|
|
|
C 0.00000000 0.00000000 -2.66451139
|
|
|
|
|
C 0.00000000 2.25494985 -1.32069889
|
|
|
|
|
C 0.00000000 -2.25494985 -1.32069889
|
|
|
|
|
C 0.00000000 2.15398594 1.30669632
|
|
|
|
|
C 0.00000000 -2.15398594 1.30669632
|
|
|
|
|
N 0.00000000 0.00000000 2.62778932
|
|
|
|
|
H 0.00000000 0.00000000 -4.70641516
|
|
|
|
|
H 0.00000000 4.05768507 -2.27625442
|
2021-07-26 15:02:40 +02:00
|
|
|
H 0.00000000 -4.05768507 -2.27625442
|
2020-11-03 09:39:14 +01:00
|
|
|
H 0.00000000 3.88059079 2.40341581
|
|
|
|
|
H 0.00000000 -3.88059079 2.40341581
|
|
|
|
|
|
|
|
|
|
cc-pVDZ 109 BF
|
|
|
|
|
|
2021-07-26 15:02:40 +02:00
|
|
|
HF -246.715184707013
|
|
|
|
|
MP2 -247.522656534580 -0.807471827567
|
|
|
|
|
MP3 -247.549220047586402 -0.834035340573813
|
|
|
|
|
MP4 -247.595108304867409 -0.879923597854822
|
|
|
|
|
MP5 -247.5880598 -0.872875093
|
|
|
|
|
CC2 -247.531513026372 -0.816328319360
|
|
|
|
|
CC3 -247.594784382246985 -0.879599675234389
|
|
|
|
|
CC4 -247.596006679647360 -0.880821972634781
|
|
|
|
|
CCSD -247.555886089592008 -0.840701382579433
|
|
|
|
|
CCSDT -247.593059610264277 -0.877874903251700
|
|
|
|
|
CCSDTQ -247.596006679647360 -0.880821972634781
|
|
|
|
|
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
|
2021-07-26 17:07:27 +02:00
|
|
|
CR-CCSD[T] -247.5813079083 -0.8661232011
|
|
|
|
|
CR-CCSD(T) -247.5806342383 -0.8654495310
|
2021-07-26 15:02:40 +02:00
|
|
|
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
|
2021-07-26 17:07:27 +02:00
|
|
|
CR-CCSD(TQ),A -247.5832172062 -0.8680324990
|
|
|
|
|
CR-CCSD(TQ),B -247.5830798484 -0.8678951412
|
|
|
|
|
CR-CC(2,3),A -247.5877458871 -0.8725611799
|
|
|
|
|
CR-CC(2,3) -247.5922426320 -0.8770579247
|
2021-07-26 15:02:40 +02:00
|
|
|
|
2020-11-03 09:39:14 +01:00
|
|
|
|
|
|
|
|
==========
|
|
|
|
|
Pyrimidine
|
|
|
|
|
==========
|
|
|
|
|
|
|
|
|
|
C 0.00000000 0.00000000 2.41518350
|
|
|
|
|
C 0.00000000 -0.00000000 -2.60410885
|
|
|
|
|
C 0.00000000 2.23272561 -1.22869402
|
|
|
|
|
C 0.00000000 -2.23272561 -1.22869402
|
|
|
|
|
N 0.00000000 2.26214196 1.29619742
|
|
|
|
|
N 0.00000000 -2.26214196 1.29619742
|
|
|
|
|
H 0.00000000 0.00000000 4.45780256
|
|
|
|
|
H 0.00000000 0.00000000 -4.64120942
|
|
|
|
|
H 0.00000000 4.05149341 -2.16351748
|
|
|
|
|
H 0.00000000 -4.05149341 -2.16351748
|
|
|
|
|
|
|
|
|
|
cc-pVDZ 104 BF
|
|
|
|
|
|
2021-07-26 15:02:40 +02:00
|
|
|
HF -262.713652796899
|
|
|
|
|
MP2 -263.543710290177 -0.830057493278
|
|
|
|
|
MP3 -263.563265009893314 -0.849612212994749
|
|
|
|
|
MP4 -263.612919430489910 -0.899266633591386
|
|
|
|
|
MP5 -263.603644 -0.8899912031
|
|
|
|
|
CC2 -263.554961634033 -0.841308837134
|
|
|
|
|
CC3 -263.612018090419497 -0.898365293520950
|
|
|
|
|
CC4 -263.612916665641080 -0.899263868742531
|
|
|
|
|
CCSD -263.571629105471231 -0.857976308572695
|
|
|
|
|
CCSDT -263.609733227090373 -0.896080430191809
|
|
|
|
|
CCSDTQ -263.612628875418693 -0.898976078520330
|
|
|
|
|
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
|
2021-07-26 17:07:27 +02:00
|
|
|
CR-CCSD[T] -263.5980410067 -0.8843882053
|
|
|
|
|
CR-CCSD(T) -263.5971390054 -0.8834862040
|
2021-07-26 15:02:40 +02:00
|
|
|
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
|
2021-07-26 17:07:27 +02:00
|
|
|
CR-CCSD(TQ),A -263.5999591562 -0.8863063548
|
|
|
|
|
CR-CCSD(TQ),B -263.5998076365 -0.8861548350
|
|
|
|
|
CR-CC(2,3),A -263.6044505288 -0.8907977274
|
|
|
|
|
CR-CC(2,3) -263.6091410336 -0.8954882322
|
2021-07-26 15:02:40 +02:00
|
|
|
|
2020-11-03 09:39:14 +01:00
|
|
|
|
|
|
|
|
=========
|
|
|
|
|
Tetrazine
|
|
|
|
|
=========
|
|
|
|
|
C 0.00000000 0.00000000 2.38208164
|
|
|
|
|
C 0.00000000 0.00000000 -2.38208164
|
|
|
|
|
N 2.25673244 0.00000000 1.24973261
|
|
|
|
|
N -2.25673244 0.00000000 1.24973261
|
|
|
|
|
N 2.25673244 0.00000000 -1.24973261
|
|
|
|
|
N -2.25673244 0.00000000 -1.24973261
|
|
|
|
|
H 0.00000000 0.00000000 4.41850901
|
|
|
|
|
H 0.00000000 0.00000000 -4.41850901
|
|
|
|
|
|
|
|
|
|
cc-pVDZ 94 BF
|
|
|
|
|
|
2021-07-26 15:02:40 +02:00
|
|
|
HF -294.615743073901
|
|
|
|
|
MP2 -295.511666063031 -0.895922989130
|
|
|
|
|
MP3 -295.515200031440543 -0.899456957539510
|
|
|
|
|
MP4 -295.574313404387055 -0.958570330486010
|
|
|
|
|
MP5 -295.5600125 -0.9442694261
|
|
|
|
|
CC2 -295.524712564571 -0.908969490669
|
|
|
|
|
CC3 -295.570596292645462 -0.954853218744419
|
|
|
|
|
CC4 -295.571623462749471 -0.955880388848436
|
|
|
|
|
CCSD -295.524844022789694 -0.909100948888639
|
|
|
|
|
CCSDT -295.567328187306430 -0.951585113405389
|
|
|
|
|
CCSDTQ -295.571171239813680 -0.955428165912650
|
|
|
|
|
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
|
2021-07-26 17:07:27 +02:00
|
|
|
CR-CCSD[T] -295.5543222037 -0.9385791089
|
|
|
|
|
CR-CCSD(T) -295.5533583992 -0.9376153043
|
2021-07-26 15:02:40 +02:00
|
|
|
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
|
2021-07-26 17:07:27 +02:00
|
|
|
CR-CCSD(TQ),A -295.5570211657 -0.9412780709
|
|
|
|
|
CR-CCSD(TQ),B -295.5567570668 -0.9410139720
|
|
|
|
|
CR-CC(2,3),A -295.5615743352 -0.9458312403
|
|
|
|
|
CR-CC(2,3) -295.5670472404 -0.9513041455
|
2021-07-26 15:02:40 +02:00
|
|
|
|
2020-11-03 09:39:14 +01:00
|
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|
|
|
|
|
========
|
|
|
|
|
Triazine
|
|
|
|
|
========
|
|
|
|
|
|
|
|
|
|
C 0.00000000 -2.11414732 -1.22060353
|
|
|
|
|
C 0.00000000 0.00000000 2.44120705
|
|
|
|
|
C 0.00000000 2.11414732 -1.22060353
|
|
|
|
|
N 0.00000000 -2.24624733 1.29687150
|
|
|
|
|
N 0.00000000 2.24624733 1.29687150
|
|
|
|
|
N 0.00000000 0.00000000 -2.59374300
|
|
|
|
|
H 0.00000000 3.88296710 -2.24183210
|
|
|
|
|
H 0.00000000 -3.88296710 -2.24183210
|
|
|
|
|
H 0.00000000 0.00000000 4.48366420
|
|
|
|
|
|
|
|
|
|
cc-pVDZ 99 BF
|
|
|
|
|
|
2021-07-26 15:02:40 +02:00
|
|
|
HF -278.717319389695
|
|
|
|
|
MP2 -279.567838672171 -0.850519282476
|
|
|
|
|
MP3 -279.580912529411535 -0.863593139716035
|
|
|
|
|
MP4 -279.634037190758932 -0.916717801063422
|
|
|
|
|
MP5 -279.6227554 -0.9054360103
|
|
|
|
|
CC2 -279.581725808334 -0.864406418639
|
|
|
|
|
CC3 -279.632903200419094 -0.915583810723581
|
|
|
|
|
CC4 -279.633395016566340 -0.916075626870853
|
|
|
|
|
CCSD -279.591139307707863 -0.873819918012385
|
|
|
|
|
CCSDT -279.630035882850507 -0.912716493155011
|
|
|
|
|
CCSDTQ -279.633089963354792 -0.915770573661020
|
|
|
|
|
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
|
2021-07-26 17:07:27 +02:00
|
|
|
CR-CCSD[T] -279.6184952490 -0.9011758455
|
|
|
|
|
CR-CCSD(T) -279.6173314147 -0.9000120112
|
2021-07-26 15:02:40 +02:00
|
|
|
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
|
2021-07-26 17:07:27 +02:00
|
|
|
CR-CCSD(TQ),A -279.6203442050 -0.9030248015
|
|
|
|
|
CR-CCSD(TQ),B -279.6201880655 -0.9028686620
|
|
|
|
|
CR-CC(2,3),A -279.6248119636 -0.9074925601
|
|
|
|
|
CR-CC(2,3) -279.6297873340 -0.9124679305
|
|
|
|
|
|
|
|
|
|
|
2020-11-04 10:50:15 +01:00
|
|
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|
