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Convert encoding of several database files to UTF-8.
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This is to be consistent with the rest of the repository, which is
encoded in UTF-8. These files were encoded in ISO-8859-15 (probably by
Aaron). This change shouldn't have any effect except to make the
database more easily importable by RMG-Py.
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@jwallen
jwallen committed Nov 15, 2012
1 parent 3f34b23 commit dddbb7b
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Showing 17 changed files with 1,045 additions and 1,045 deletions.
2 changes: 1 addition & 1 deletion databases/RMG_database/kinetics_groups/1,2_shiftS/rateLibrary.txt
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Expand Up @@ -3,4 +3,4 @@ Arrhenius_EP

// CBS-QB3 calculations

1 XSYJ YJ-Ss X-Ss 300-1500 1E+08 2 0 40 0 0 0 0 1 A�ron Vandeputte CBS-QB3 HO
1 XSYJ YJ-Ss X-Ss 300-1500 1E+08 2 0 40 0 0 0 0 1 Aäron Vandeputte CBS-QB3 HO
2 changes: 1 addition & 1 deletion databases/RMG_database/kinetics_groups/Birad_recombination/rateLibrary.txt
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Expand Up @@ -23,5 +23,5 @@ Arrhenius_EP
485 R4_SSS C_rad_out_2H Cpri_rad_out_2H 600-2000 1.62E+12 -0.305 0 1.98 0 0 0 0 3 [x] Sirjean et al.
486 R5_SSSS C_rad_out_2H Cpri_rad_out_2H 600-2000 7.76E+9 0.311 0 1.7 0 0 0 0 3 [x] Sirjean et al.
487 R6_SSSSS C_rad_out_2H Cpri_rad_out_2H 600-2000 3.21E+10 0.137 0 2.12 0 0 0 0 3 [x] Sirjean et al.
// A�ron Vandeputte S-S recombination, scission pre-exp equal to the one for S-S scission
// Aäron Vandeputte S-S recombination, scission pre-exp equal to the one for S-S scission
488 R3_SS S_rad Spri_rad 300-1500 2.18E+16 0 0 0.7 0 0 0 0 4 A.G. Vandeputte
1,324 changes: 662 additions & 662 deletions databases/RMG_database/kinetics_groups/H_Abstraction/rateLibrary.txt
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50 changes: 25 additions & 25 deletions databases/RMG_database/kinetics_groups/R_Addition_MultipleBond/rateLibrary.txt
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Expand Up @@ -145,40 +145,40 @@ Arrhenius_EP
//416 Added by sandeep taken from the study of 1,3-Hexadiene done at CBS-QB3 level
416 Cd/H2_Cd/H2 Cd_pri_rad-Cdd/Cd 300-1600 149.0295 3.0074 0 10.1708 0 0 0 0 3 Sandeep CBS-QB3 calculations
// Addition reactions involving S atoms
2498 CS/H2_S H_rad 300-1500 4.62E+08 1.7 0 0.6 0 0 0 0 4 A�ron Vandeputte GAVs
2499 CS/H2_S C_methyl 300-1500 1.15E+04 2.8 0 -0.2 0 0 0 0 4 A�ron Vandeputte GAVs
2500 CS/H2_S C_rad/H2/Cs 300-1500 5.57E+02 2.9 0 -2.2 0 0 0 0 4 A�ron Vandeputte GAVs
2501 CS/H2_S C_rad/H/NonDeC 300-1500 1.78E+02 2.9 0 -4.0 0 0 0 0 4 A�ron Vandeputte GAVs
2502 CS/H2_S C_rad/Cs3 300-1500 1.20E+02 3.0 0 -5.2 0 0 0 0 4 A�ron Vandeputte GAVs
2511 CS/H2_S S_pri_rad 300-1500 2.92E+04 2.5 0 -1.4 0 0 0 0 4 A�ron Vandeputte GAVs
2512 CS/H2_S S_rad/NonDeC 300-1500 8.58E+02 2.9 0 -0.9 0 0 0 0 4 A�ron Vandeputte GAVs
2516 CS/H2_S S_rad/NonDeS 300-1500 3.19E+01 3.0 0 3.0 0 0 0 0 4 A�ron Vandeputte GAVs
2517 CS/H/De_S C_methyl 300-1500 1.00E+00 2.8 0 1.5 0 0 0 0 4 A�ron Vandeputte GAVs
2518 CS/De2_S C_methyl 300-1500 1.00E+00 2.7 0 2.9 0 0 0 0 4 A�ron Vandeputte GAVs
2498 CS/H2_S H_rad 300-1500 4.62E+08 1.7 0 0.6 0 0 0 0 4 Aäron Vandeputte GAVs
2499 CS/H2_S C_methyl 300-1500 1.15E+04 2.8 0 -0.2 0 0 0 0 4 Aäron Vandeputte GAVs
2500 CS/H2_S C_rad/H2/Cs 300-1500 5.57E+02 2.9 0 -2.2 0 0 0 0 4 Aäron Vandeputte GAVs
2501 CS/H2_S C_rad/H/NonDeC 300-1500 1.78E+02 2.9 0 -4.0 0 0 0 0 4 Aäron Vandeputte GAVs
2502 CS/H2_S C_rad/Cs3 300-1500 1.20E+02 3.0 0 -5.2 0 0 0 0 4 Aäron Vandeputte GAVs
2511 CS/H2_S S_pri_rad 300-1500 2.92E+04 2.5 0 -1.4 0 0 0 0 4 Aäron Vandeputte GAVs
2512 CS/H2_S S_rad/NonDeC 300-1500 8.58E+02 2.9 0 -0.9 0 0 0 0 4 Aäron Vandeputte GAVs
2516 CS/H2_S S_rad/NonDeS 300-1500 3.19E+01 3.0 0 3.0 0 0 0 0 4 Aäron Vandeputte GAVs
2517 CS/H/De_S C_methyl 300-1500 1.00E+00 2.8 0 1.5 0 0 0 0 4 Aäron Vandeputte GAVs
2518 CS/De2_S C_methyl 300-1500 1.00E+00 2.7 0 2.9 0 0 0 0 4 Aäron Vandeputte GAVs

2519 CS/H/Os_S H_rad 300-1500 6.45E+08 1.40 0 2.89 0 0 0 0 3 CAC CBS-QB3 1DHR
2520 CS/H/Os_S C_methyl 300-1500 1.72E+05 1.68 0 5.37 0 0 0 0 3 CAC CBS-QB3 1DHR
3000 CS/H/Os_S C_rad/H2/Cs 300-1500 7.74E+02 2.56 0 3.56 0 0 0 0 3 CAC CBS-QB3 1dHR

3001 CS_O H_rad 300-1500 5.67E+08 1.75 0 8.60 0 0 0 0 3 CAC CBS-QB3

2521 Sd_Cds/H2 H_rad 300-1500 9.50E+08 1.7 0 -0.7 0 0 0 0 4 A�ron Vandeputte GAVs
2522 Sd_Cds/H2 C_methyl 300-1500 3.76E+03 2.9 0 1.0 0 0 0 0 4 A�ron Vandeputte GAVs
2523 Sd_Cds/H2 C_rad/H2/Cs 300-1500 1.69E+02 3.0 0 -1.0 0 0 0 0 4 A�ron Vandeputte GAVs
2524 Sd_Cds/H2 C_rad/H/NonDeC 300-1500 6.44E+01 3.0 0 -2.4 0 0 0 0 4 A�ron Vandeputte GAVs
2525 Sd_Cds/H2 C_rad/Cs3 300-1500 3.62E+01 3.1 0 -3.2 0 0 0 0 4 A�ron Vandeputte GAVs
2521 Sd_Cds/H2 H_rad 300-1500 9.50E+08 1.7 0 -0.7 0 0 0 0 4 Aäron Vandeputte GAVs
2522 Sd_Cds/H2 C_methyl 300-1500 3.76E+03 2.9 0 1.0 0 0 0 0 4 Aäron Vandeputte GAVs
2523 Sd_Cds/H2 C_rad/H2/Cs 300-1500 1.69E+02 3.0 0 -1.0 0 0 0 0 4 Aäron Vandeputte GAVs
2524 Sd_Cds/H2 C_rad/H/NonDeC 300-1500 6.44E+01 3.0 0 -2.4 0 0 0 0 4 Aäron Vandeputte GAVs
2525 Sd_Cds/H2 C_rad/Cs3 300-1500 3.62E+01 3.1 0 -3.2 0 0 0 0 4 Aäron Vandeputte GAVs
//2526 is barrierless! using parameters from 2523.
2526 Sd_Cds/H/Nd C_rad/H2/Cs 300-1500 1.69E+02 3.0 0 -1.0 0 0 0 0 4 based on 2523
2534 Sd_Cds/H2 S_pri_rad 300-1500 1.44E+04 2.6 0 -6.0 0 0 0 0 4 A�ron Vandeputte GAVs
2535 Sd_Cds/H2 S_rad/NonDeC 300-1500 3.82E+02 3.0 0 -3.4 0 0 0 0 4 A�ron Vandeputte GAVs
2539 Sd_Cds/H2 S_rad/NonDeS 300-1500 1.34E+01 3.3 0 1.5 0 0 0 0 4 A�ron Vandeputte GAVs
2540 Sd_Cds/H/Nd C_methyl 300-1500 5.36E+03 2.8 0 1.7 0 0 0 0 4 A�ron Vandeputte GAVs
2541 Sd_Cds/Nd2 C_methyl 300-1500 5.29E+03 2.7 0 2.1 0 0 0 0 4 A�ron Vandeputte GAVs
2542 Sd_Cds/H/Cd C_methyl 300-1500 1.65E+03 3.2 0 1.0 0 0 0 0 4 A�ron Vandeputte GAVs
2543 Sd_Cds/Nd/Cd C_methyl 300-1500 1.68E+03 3.1 0 1.0 0 0 0 0 4 A�ron Vandeputte GAVs
2544 Cd/H2_Cd/H2 S_pri_rad 300-1500 4.98E+03 2.7 0 -0.8 0 0 0 0 4 A�ron Vandeputte GAVs
2545 Cd/H2_Cd/H2 S_rad/NonDeC 300-1500 7.39E+01 3.1 0 1.3 0 0 0 0 4 A�ron Vandeputte GAVs
2549 Cd/H2_Cd/H2 S_rad/NonDeS 300-1500 4.21E+00 3.3 0 7.4 0 0 0 0 4 A�ron Vandeputte GAVs
2534 Sd_Cds/H2 S_pri_rad 300-1500 1.44E+04 2.6 0 -6.0 0 0 0 0 4 Aäron Vandeputte GAVs
2535 Sd_Cds/H2 S_rad/NonDeC 300-1500 3.82E+02 3.0 0 -3.4 0 0 0 0 4 Aäron Vandeputte GAVs
2539 Sd_Cds/H2 S_rad/NonDeS 300-1500 1.34E+01 3.3 0 1.5 0 0 0 0 4 Aäron Vandeputte GAVs
2540 Sd_Cds/H/Nd C_methyl 300-1500 5.36E+03 2.8 0 1.7 0 0 0 0 4 Aäron Vandeputte GAVs
2541 Sd_Cds/Nd2 C_methyl 300-1500 5.29E+03 2.7 0 2.1 0 0 0 0 4 Aäron Vandeputte GAVs
2542 Sd_Cds/H/Cd C_methyl 300-1500 1.65E+03 3.2 0 1.0 0 0 0 0 4 Aäron Vandeputte GAVs
2543 Sd_Cds/Nd/Cd C_methyl 300-1500 1.68E+03 3.1 0 1.0 0 0 0 0 4 Aäron Vandeputte GAVs
2544 Cd/H2_Cd/H2 S_pri_rad 300-1500 4.98E+03 2.7 0 -0.8 0 0 0 0 4 Aäron Vandeputte GAVs
2545 Cd/H2_Cd/H2 S_rad/NonDeC 300-1500 7.39E+01 3.1 0 1.3 0 0 0 0 4 Aäron Vandeputte GAVs
2549 Cd/H2_Cd/H2 S_rad/NonDeS 300-1500 4.21E+00 3.3 0 7.4 0 0 0 0 4 Aäron Vandeputte GAVs
2601 CS/H/Cs_S H_rad 300-1500 1.70E+09 1.36 0 1.1 0 0 0 0 3 CAC calc CBS-QB3 1dhr
2602 CS/H/Cs_S C_rad/H/CsS 300-1500 3.52E+00 3.09 0 -1.83 0 0 0 0 3 CAC calc CBS-QB3 1dhr
2603 CS/H/Os_S H_rad 300-1500 6.45E+08 1.40 0 2.89 0 0 0 0 3 CAC calc CBS-QB3 1dhr
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