Ec/CC_cc-pvdz_5mem.txt

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2020-11-02 20:39:39 +01:00
===============
Cyclopentadiene
===============
C 0.00000000 0.00000000 -2.33113051
C 0.00000000 2.22209092 -0.56871188
C 0.00000000 -2.22209092 -0.56871188
C 0.00000000 1.38514451 1.83772922
C 0.00000000 -1.38514451 1.83772922
H 1.66130504 0.00000000 -3.56414299
H -1.66130504 0.00000000 -3.56414299
H 0.00000000 4.16550405 -1.18116624
H 0.00000000 -4.16550405 -1.18116624
H 0.00000000 2.54514584 3.51352303
H 0.00000000 -2.54514584 3.51352303
cc-pVDZ 100 BF
Cfour
HF -192.808319784581
MP2 -193.471694583002 -0.663374798421
CCSD -193.515557363805186 -0.707237579224683
CC3 -193.544894006853781 -0.736574222273275
CCSDT -193.544566492999309 -0.736246708418799
CC4 -193.546686469127337 -0.738366684546823
CCSDTQ
=====
Furan
=====
C 0.00000000 2.06365826 -0.60051250
C 0.00000000 -2.06365826 -0.60051250
C 0.00000000 1.35348578 1.86336416
C 0.00000000 -1.35348578 1.86336416
O 0.00000000 0.00000000 -2.13945332
H 0.00000000 3.86337287 -1.53765695
H 0.00000000 -3.86337287 -1.53765695
H 0.00000000 2.59168789 3.47168051
H 0.00000000 -2.59168789 3.47168051
cc-pVDZ 90 BF
Cfour
HF -228.643312572484575
MP2 -229.350762946309 -0.707450373824
CCSD -229.378285257894248 -0.734972685409664
CC3 -229.409042621239877 -0.765730048755297
CCSDT -229.407644692870491 -0.764332120385917
CC4 -229.410178829371802 -0.766866256888079
CCSDTQ -229.409966781261375 -0.76665420877679
Dalton
HF -228.643312572485
MP2 -229.3507629658025451
CC2 -229.360495928343
CCSD -229.3782852538
CC3 -229.4090426487
MRCC
HF -228.6433125723933699
MP2 -229.350762954683
CCSD -229.37828519649 -0.734972624097
CC3 -229.409042619076
CCSDT -229.407644699645
CC4 -229.410178825868
CISD -229.260645347830
CISDT -229.27741998
=========
Imidazole
=========
C 0.41662795 2.06006259 0.00000000
C -1.52618386 -1.62343163 0.00000000
C 1.04160471 -1.93007427 0.00000000
N -1.90345764 0.94914956 0.00000000
N 2.24215443 0.38083431 0.00000000
H 0.65501634 4.07748278 0.00000000
H -3.57500545 1.84103166 0.00000000
H -3.06363894 -2.94559167 0.00000000
H 2.08673940 -3.67001102 0.00000000
cc-pVDZ 90 BF
Cfour
HF -224.835356714467
MP2 -225.555786629729 -0.720429915262
CCSD -225.579555600773460 -0.744198886306645
CC3 -225.611468227039040 -0.776111512572204
CCSDT -225.609907888416501 -0.774551173949665
CC4 -225.612560996345906 -0.777204281879068
CCSDTQ
=======
Pyrrole
=======
C 0.00000000 2.11924634 0.62676569
C 0.00000000 -2.11924634 0.62676569
C 0.00000000 1.34568862 -1.85506908
C 0.00000000 -1.34568862 -1.85506908
N 0.00000000 0.00000000 2.10934391
H 0.00000000 0.00000000 4.00257355
H 0.00000000 3.97648410 1.44830201
H 0.00000000 -3.97648410 1.44830201
H 0.00000000 2.56726559 -3.47837232
H 0.00000000 -2.56726559 -3.47837232
cc-pVDZ 95 BF
Cfour
HF -208.828614693633
MP2 -209.524336644342 -0.695721950709
CCSD -209.554327546276966 -0.725712852643528
CC3 -209.584885457786328 -0.756270764152895
CCSDT -209.583798415096226 -0.755183721462796
CC4 -209.586191075800997 -0.757576382167585
CCSDTQ
=========
Thiophene
=========
C 0.00000000 2.33342542 -0.09858421
C 0.00000000 -2.33342542 -0.09858421
C 0.00000000 1.34371718 -2.48297725
C 0.00000000 -1.34371718 -2.48297725
S 0.00000000 0.00000000 2.17250692
H 0.00000000 4.29028016 0.44577296
H 0.00000000 -4.29028016 0.44577296
H 0.00000000 2.48760051 -4.16768392
H 0.00000000 -2.48760051 -4.16768392
cc-pVDZ 94 BF
Cfour
HF -551.321002444800
MP2 -551.982490121638 -0.661487676839
CCSD -552.015457778804375 -0.694455334004781
CC3 -552.047270750728444 -0.726268305928940
CCSDT -552.046137469176301 -0.725135024376793
CC4 -552.048664989321765 -0.727662544525096
CCSDTQ