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Pierre-Francois Loos 2018-12-04 15:15:01 +01:00
parent 453df6b5b6
commit 813602bcf6
1110 changed files with 35904 additions and 0 deletions
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Data/.DS_Store vendored Normal file
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Data/Bk3-cc-pVDZ/BeH_Bk3-cc-pVDZ.dat Normal file
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Data/Bk3-cc-pVDZ/CH2_1A1_Bk3-cc-pVDZ.dat Normal file
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Data/Bk3-cc-pVDZ/CH2_3B1_Bk3-cc-pVDZ.dat Normal file
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Data/Bk3-cc-pVDZ/CH3_Bk3-cc-pVDZ.dat Normal file
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Data/Bk3-cc-pVDZ/CH_Bk3-cc-pVDZ.dat Normal file
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Data/Bk3-cc-pVDZ/CN_Bk3-cc-pVDZ.dat Normal file
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Data/Bk3-cc-pVDZ/CO2_Bk3-cc-pVDZ.dat Normal file
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Data/Bk3-cc-pVDZ/CO_Bk3-cc-pVDZ.dat Normal file
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Data/Bk3-cc-pVDZ/C_Bk3-cc-pVDZ.dat Normal file
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Data/Bk3-cc-pVDZ/Cl_Bk3-cc-pVDZ.dat Normal file
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Data/Bk3-cc-pVDZ/F_Bk3-cc-pVDZ.dat Normal file
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Data/Bk3-cc-pVDZ/G2_Bk3-cc-pVDZ.dat Normal file
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BeH -15.18923279566457
Be -14.61740988411657
C2H2 -77.11400208112616
C2H4 -78.35548510461224
C2H6 -79.57658168450641
CH2_1A1 -39.02313125242659
CH2_3B1 -39.04224692844358
CH3Cl -499.4399839648418
CH3 -39.71722264897977
CH4 -40.38940613072159
CH -38.38030574639952
CN -92.49922429602357
CO2 -188.1508381510676
CO -113.059699021492
CS -435.6114085649396
C -37.76050126138783
Cl2 -919.2637900965625
ClF -559.196140342431
ClO -534.5762029637796
Cl -459.5993035835773
F2 -199.101201852278
F -99.52775330306767
H2CO -114.224985610827
H2O2 -151.1997876247295
H2O -76.24261337850191
H2S -398.8662392904503
H3COH -115.4213772634501
H3CSH -438.0545656465082
HCN -93.19507725879285
HCO -113.581280273376
HCl -460.2557836916462
HF -100.2291248929211
HOCl -535.2327622906262
H -0.4992784
Li2 -14.90139320874868
LiF -107.1555194451271
LiH -8.014723932016963
Li -7.432637527137966
N2H4 -111.5699847681141
N2 -109.2814331647685
NH2 -55.73401327917406
NH3 -56.40607658175738
NH -55.091707865748
NO -129.6042777351946
N -54.47836431684317
Na2 -323.7338013910709
NaCl -621.5900467500954
Na -161.8542094300964
O2 -149.9914743204407
OH -75.55989031848021
O -74.90997488269136
P2 -681.7303214114976
PH2 -342.0100022735962
PH3 -342.639461096833
P -340.7916525391229
S2 -795.3332387546402
SO2 -547.722358286746
SO -472.6672237851831
S -397.60095919803
Si2H6 -581.5974176968832
Si2 -577.930458151929
SiH2_1A1 -290.1379861902752
SiH2_3B1 -290.1084876357421
SiH3 -290.748564778075
SiH4 -291.3918833285493
SiO -364.084780805724
Si -288.9155096541444

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Data/Bk3-cc-pVDZ/HCO_Bk3-cc-pVDZ.dat Normal file
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Data/Bk3-cc-pVDZ/HCl_Bk3-cc-pVDZ.dat Normal file
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Data/Bk3-cc-pVDZ/HOCl_Bk3-cc-pVDZ.dat Normal file
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Data/Bk3-cc-pVDZ/H_Bk3-cc-pVDZ.dat Normal file
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Data/Bk3-cc-pVDZ/Li2_Bk3-cc-pVDZ.dat Normal file
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Data/Bk3-cc-pVDZ/LiF_Bk3-cc-pVDZ.dat Normal file
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Data/Bk3-cc-pVDZ/LiH_Bk3-cc-pVDZ.dat Normal file
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Data/Bk3-cc-pVDZ/Li_Bk3-cc-pVDZ.dat Normal file
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Data/Bk3-cc-pVDZ/N2H4_Bk3-cc-pVDZ.dat Normal file
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Data/Bk3-cc-pVDZ/N2_Bk3-cc-pVDZ.dat Normal file
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Data/Bk3-cc-pVDZ/NH3_Bk3-cc-pVDZ.dat Normal file
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Data/Bk3-cc-pVDZ/Na_Bk3-cc-pVDZ.dat Normal file
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Data/Bk3-cc-pVDZ/O2_Bk3-cc-pVDZ.dat Normal file
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Data/Bk3-cc-pVDZ/OH_Bk3-cc-pVDZ.dat Normal file
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Data/Bk3-cc-pVDZ/O_Bk3-cc-pVDZ.dat Normal file
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Data/Bk3-cc-pVDZ/SO_Bk3-cc-pVDZ.dat Normal file
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Data/Bk3-cc-pVDZ/mol.list Normal file
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BeH
Be
C2H2
C2H4
C2H6
CH2_1A1
CH2_3B1
CH3Cl
CH3
CH4
CH
CN
CO2
CO
CS
C
Cl2
ClF
ClO
Cl
F2
F
H2CO
H2O2
H2O
H2S
H3COH
H3CSH
HCN
HCO
HCl
HF
HOCl
H
Li2
LiF
LiH
Li
N2H4
N2
NH2
NH3
NH
NO
N
Na2
NaCl
Na
O2
OH
O
P2
PH2
PH3
P
S2
SO2
SO
S
Si2H6
Si2
SiH2_1A1
SiH2_3B1
SiH3
SiH4
SiO
Si

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