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CBH_results.txt
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CBH_results.txt
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Adsorbate old_hf hf_CBH1 hrxn_CBH1 hf_CBH2 hrxn_CBH2 hf_CBH3 hrxn_CBH3
^*OCH_3 -147.5 -163.6 21.8
^*C^*C 210.4 303.7 -26.0 303.7 6.8
^*CCH_2 115.8 166.3 -16.4
^*CCH_3 -79.4 -93.4 42.9
^*CH^*CH 12.8 97.3 62.3 97.3 22.1
^*CH_2^*CH_2 -54.1 -65.2 37.4 -65.2 17.0
^*COH -242.7 -266.2 66.7
^*CH_2^*CH -10.4 26.3 39.6 26.3 9.3
^*CH_2CH_3 -66.0 -72.1 10.2
H_2^*COH -227.1 -242.7 31.8
^*CH^*C 128.0 173.5 10.5 173.6 9.2
^*CHCH_3 -28.3 13.5 18.3
H^*CO -222.9 -228.2 103.0
H^*C^*O -194.1 -167.4 153.4 -167.4 75.0
H^*COH -206.0 -173.8 56.6
H_2^*C^*O -163.9 -185.0 77.3
^*CCHCH_2 -9.1 -12.7 65.6 -12.6 -35.0
^*CHCH^*CH_2 -4.2 -4.9 80.5 -4.8 -5.1
^*CH^*CHCH_3 -46.3 -8.0 59.2 -8.0 19.2
^*CH_2CH_2CH_3 -87.7 -92.1 15.5 -92.2 -4.7
CH_2^*CCH_3 -54.2 -49.9 91.4
CH_3^*CHCH_3 -92.1 -96.5 19.9
^*CH_2^*CH^*CH_2 -53.2 -74.2 65.8 -74.2 25.5 -74.1 -31.6
^*COOH -466.1 -479.4 190.5
CH_3^*CO -280.0 -283.8 143.9
^*CHCO -122.5 -117.4 95.6 -117.4 -31.3
H_2C^*O_2CH_3 -365.1 -389.0 106.4 -389.0 29.2 -389.0 11.5
H_2C^*O^*O -289.0 -318.4 116.1 -318.5 34.2 -318.4 17.5
^*OCH_2CH_3 -191.4 -205.8 49.3 -205.8 38.2
CO_2^* -467.9 -466.0 228.7
HCO^*O -366.2 -380.0 160.2 -380.0 24.5
CH_2CO^* -175.1 -165.1 109.2
CH_3CHCH_2^* -59.5 -50.2 57.6
CH_3CH_2CH_3^* -121.3 -120.8 10.1
HCOOH^* -428.6 -436.9 113.9
HCO_2CH_3^* -422.5 -430.7 130.6 -430.7 -0.3
OC^*O^*O -548.6 -575.7 295.4 -575.8 69.3
HC^*O_3 -662.0 -683.6 300.1 -683.7 95.8
^*CCCH_2 107.0 167.8 85.5 167.8 106.2
^*C^*CCH_2 118.9 110.4 -23.4 110.5 -157.7
^*CCH_2CH_3 -103.9 -116.3 51.1 -116.3 -1.9
^*CCH_2OH -225.9 -247.8 33.6 -247.7 1.3
^*CCHO -185.2 -196.9 68.4 -196.9 -25.8
^*CCO -159.8 -107.0 178.9 -107.0 86.1
CH_3CH_2^*CO -281.0 -283.2 128.6 -283.2 -25.4
CH_3CH_2OH^* -240.1 -249.0 -10.7
CH_3^*CHOH -268.7 -282.7 57.1
CH_3^*COH -269.4 -235.6 103.7
^*CHCCH_2 84.7 97.8 61.8 97.8 48.4
^*CHCH_2CH_3 -38.9 4.4 12.7 4.4 -17.5
CH_3^*CCH_3 -55.4 -12.1 29.2
CH_3CHO^* -226.5 -225.3 51.3
CH_2CCH_2^* 111.7 129.8 -4.3
^*CHCH_2 35.8 38.5 17.7
CH_3^*CH^*CH_2 -91.7 -101.2 58.7 -101.1 28.5
CH_3OCH_3^* -228.6 -239.1 17.0
H_2CO_2H_2^* -428.6 -447.1 38.4
OCO_2H_2^* -653.1 -669.3 182.6
CH_3OCH_2OH^* -432.2 -450.6 64.8 -450.6 9.4
^*OCH_2OH -350.1 -374.0 68.5 -374.0 8.3
^*C^*CH_2 -10.2 -29.1 12.7