CASPT3/Data/CASPT3.nb

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\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \"\>", \
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\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \"\>", \
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\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
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\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \"\>", \
"\<\"$^1B_1(p3s)$\"\>", "\<\"R\"\>", "93.8`", "5.54`", "\<\"Y\"\>", "5.57`",
"5.47`", "5.48`", "5.47`", "5.45`"},
{"94", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \"\>", \
"\<\"$^1A_1(ppi)$\"\>", "\<\"V\"\>", "91.4`", "5.9`", "\<\"Y\"\>", "5.94`",
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{"95", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \"\>", \
"\<\"$^3A_2(ppi)$\"\>", "\<\"V\"\>", "97.7`", "2.79`", "\<\"Y\"\>",
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{"96", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \"\>", \
"\<\"$^3A_1(ppi)$\"\>", "\<\"V\"\>", "98.6`", "4.05`", "\<\"Y\"\>",
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{"97", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \"\>", \
"\<\"$^3B_1(p3s\[NonBreakingSpace])$\"\>", "\<\"R\"\>", "98.`",
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"5.31`"},
{"98", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \"\>", \
"\<\"$^3A_1(p3p)$\"\>", "\<\"R\"\>", "98.5`", "6.82`", "\<\"Y\"\>",
"6.85`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>", "6.8`"},
{"99", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \"\>", \
"\<\"$^1A''\[NonBreakingSpace][F](ppi)$\"\>", "\<\"V\"\>", "87.4`",
"0.71`", "\<\"Y\"\>", "0.81`", "0.74`", "0.73`", "0.7`", "0.68`"},
{"100", "\<\"Formamide \"\>", "\<\"$^1A''(npi)$\"\>", "\<\"V\"\>",
"90.8`", "5.65`", "\<\"Y\"\>", "5.69`", "5.66`", "5.66`", "5.67`",
"5.66`"},
{"101", "\<\"\"\>", "\<\"$^1A'(n3s)$\"\>", "\<\"R\"\>", "88.6`",
"6.77`", "\<\"Y\"\>", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
"6.74`"},
{"102", "\<\"\"\>", "\<\"$^1A'(n3p)$\"\>", "\<\"R\"\>", "89.6`",
"7.38`", "\<\"N\"\>", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
"7.4`"},
{"103", "\<\"\"\>", "\<\"$^1A'(ppi)$\"\>", "\<\"V\"\>", "89.3`",
"7.63`", "\<\"N\"\>", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
"7.62`"},
{"104", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \"\>", \
"\<\"$^3A''(npi)$\"\>", "\<\"V\"\>", "97.7`", "5.38`", "\<\"Y\"\>",
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{"105", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \"\>", \
"\<\"$^3A'(ppi)$\"\>", "\<\"V\"\>", "98.2`", "5.81`", "\<\"Y\"\>",
"5.77`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>", "5.82`"},
{"106", "\<\"Furan\"\>", "\<\"$^1A_2(p3s)$\"\>", "\<\"R\"\>", "93.8`",
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{"107", "\<\"\"\>", "\<\"$^1B_2(ppi)$\"\>", "\<\"V\"\>", "93.`",
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{"108", "\<\"\"\>", "\<\"$^1A_1(ppi)$\"\>", "\<\"V\"\>", "92.4`",
"6.56`", "\<\"Y\"\>", "6.85`", "6.68`", "6.68`", "6.65`", "6.58`"},
{"109", "\<\"\"\>", "\<\"$^1B_1(p3p)$\"\>", "\<\"R\"\>", "93.9`",
"6.64`", "\<\"Y\"\>", "6.71`", "6.65`", "6.65`", "6.64`", "6.63`"},
{"110", "\<\"\"\>", "\<\"$^1A_2(p3p)$\"\>", "\<\"R\"\>", "93.6`",
"6.81`", "\<\"Y\"\>", "6.89`", "6.82`", "6.82`", "6.81`", "6.8`"},
{"111", "\<\"\"\>", "\<\"$^1B_2(p3p)$\"\>", "\<\"R\"\>", "93.5`",
"7.24`", "\<\"Y\"\>", "7.32`", "7.25`", "7.25`", "7.25`", "7.23`"},
{"112", "\<\"\"\>", "\<\"$^3B_2(ppi)$\"\>", "\<\"V\"\>", "98.4`",
"4.2`", "\<\"Y\"\>", "4.15`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
"4.22`"},
{"113", "\<\"\"\>", "\<\"$^3A_1(ppi)$\"\>", "\<\"V\"\>", "98.1`",
"5.46`", "\<\"Y\"\>", "5.47`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
"5.48`"},
{"114", "\<\"\"\>", "\<\"$^3A_2(p3s)$\"\>", "\<\"R\"\>", "97.9`",
"6.02`", "\<\"Y\"\>", "6.11`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
"6.02`"},
{"115", "\<\"\"\>", "\<\"$^3B_1(p3p)$\"\>", "\<\"R\"\>", "97.9`",
"6.59`", "\<\"Y\"\>", "6.66`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
"6.59`"},
{"116", "\<\"Glyoxal\"\>", "\<\"$^1A_u(npi)$\"\>", "\<\"V\"\>", "91.`",
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{"117", "\<\"\"\>", "\<\"$^1B_g(npi)$\"\>", "\<\"V\"\>", "88.3`",
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{"118", "\<\"\"\>", "\<\"$^1A_g(dou)$\"\>", "\<\"V\"\>", "0.5`",
"5.61`", "\<\"Y\"\>", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>", "7.26`",
"6.76`"},
{"119", "\<\"\"\>", "\<\"$^1B_g(npi)$\"\>", "\<\"V\"\>", "83.9`",
"6.57`", "\<\"Y\"\>", "7.12`", "6.76`", "6.75`", "6.73`", "6.58`"},
{"120", "\<\"\"\>", "\<\"$^1B_u(n3p)$\"\>", "\<\"R\"\>", "91.7`",
"7.71`", "\<\"Y\"\>", "7.84`", "7.71`", "7.71`", "7.74`", "7.67`"},
{"121", "\<\"\"\>", "\<\"$^3A_u(npi)$\"\>", "\<\"V\"\>", "97.6`",
"2.49`", "\<\"Y\"\>", "2.56`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
"2.49`"},
{"122", "\<\"\"\>", "\<\"$^3B_g(npi)$\"\>", "\<\"V\"\>", "97.4`",
"3.89`", "\<\"Y\"\>", "3.96`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
"3.9`"},
{"123", "\<\"\"\>", "\<\"$^3B_u(ppi)$\"\>", "\<\"V\"\>", "98.5`",
"5.15`", "\<\"Y\"\>", "5.1`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
"5.17`"},
{"124", "\<\"\"\>", "\<\"$^3A_g(ppi)$\"\>", "\<\"V\"\>", "98.8`",
"6.3`", "\<\"Y\"\>", "6.23`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
"6.3`"},
{"125", "\<\"Imidazole\"\>", "\<\"$^1A''(p3s)$\"\>", "\<\"R\"\>", "93.`",
"5.7`", "\<\"Y\"\>", "5.807`", "5.73`", "5.734`", "5.722`", "5.701`"},
{"126", "\<\"\"\>", "\<\"$^1A'(p3p)$\"\>", "\<\"R\"\>", "90.`",
"6.41`", "\<\"Y\"\>", "6.585`", "6.495`", "6.471`", "6.455`",
"6.415`"},
{"127", "\<\"\"\>", "\<\"$^1A''(p3p)$\"\>", "\<\"R\"\>", "93.6`",
"6.5`", "\<\"Y\"\>", "6.579`", "6.524`", "6.528`", "6.511`", "6.504`"},
{"128", "\<\"\"\>", "\<\"$^1A''(npi)$\"\>", "\<\"V\"\>", "89.`",
"6.71`", "\<\"Y\"\>", "6.92`", "6.799`", "6.792`", "6.797`", "6.731`"},
{"129", "\<\"\"\>", "\<\"$^1A'(ppi)$\"\>", "\<\"V\"\>", "88.9`",
"6.86`", "\<\"Y\"\>", "7.02`", "6.926`", "6.929`", "6.905`", "6.873`"},
{"130", "\<\"\"\>", "\<\"$^1A'(n3s)$\"\>", "\<\"R\"\>", "89.`",
"7.`", "\<\"Y\"\>", "7.242`", "7.094`", "7.103`", "7.127`", "7.017`"},
{"131", "\<\"\"\>", "\<\"$^3A'(ppi)$\"\>", "\<\"V\"\>", "98.3`",
"4.74`", "\<\"Y\"\>", "4.68`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
"4.75`"},
{"132", "\<\"\"\>", "\<\"$^3A''(p3s)$\"\>", "\<\"R\"\>", "97.6`",
"5.66`", "\<\"Y\"\>", "5.77`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
"5.67`"},
{"133", "\<\"\"\>", "\<\"$^3A'(ppi)$\"\>", "\<\"V\"\>", "97.9`",
"5.74`", "\<\"Y\"\>", "5.77`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
"5.74`"},
{"134", "\<\"\"\>", "\<\"$^3A''(npi)$\"\>", "\<\"V\"\>", "97.3`",
"6.31`", "\<\"Y\"\>", "6.4`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
"6.33`"},
{"135", "\<\"Isobutene\"\>", "\<\"$^1B_1(p3s)$\"\>", "\<\"R\"\>",
"94.1`", "6.46`", "\<\"Y\"\>", "6.54`", "6.46`", "6.46`", "6.47`",
"6.45`"},
{"136", "\<\"\"\>", "\<\"$^1A_1(p3p)$\"\>", "\<\"R\"\>", "94.2`",
"7.01`", "\<\"Y\"\>", "7.09`", "7.`", "7.`", "7.01`", "7.`"},
{"137", "\<\"\"\>", "\<\"$^3A_1(ppi)$\"\>", "\<\"V\"\>", "98.9`",
"4.53`", "\<\"Y\"\>", "4.48`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
"4.53`"},
{"138", "\<\"Ketene \"\>", "\<\"$^1A_2(ppi)$\"\>", "\<\"V\"\>", "91.`",
"3.86`", "\<\"Y\"\>", "3.97`", "3.91`", "3.92`", "3.9`", "3.88`"},
{"139", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \"\>", \
"\<\"$^1B_1(p3s)$\"\>", "\<\"R\"\>", "93.9`", "6.01`", "\<\"Y\"\>", "6.09`",
"5.98`", "5.99`", "5.99`", "5.96`"},
{"140", "\<\"\"\>", "\<\"$^1A_1(ppi)$\"\>", "\<\"V\"\>", "92.4`",
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{"141", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \"\>", \
"\<\"$^1A_2(p3p)$\"\>", "\<\"R\"\>", "94.4`", "7.18`", "\<\"Y\"\>", "7.29`",
"7.29`", "7.19`", "7.2`", "7.16`"},
{"142", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \"\>", \
"\<\"$^3A_2(ppi)$\"\>", "\<\"V\"\>", "91.`", "3.77`", "\<\"Y\"\>",
"3.83`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>", "3.78`"},
{"143", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \"\>", \
"\<\"$^3A_1(ppi)$\"\>", "\<\"V\"\>", "98.6`", "5.61`", "\<\"Y\"\>",
"5.55`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>", "5.61`"},
{"144", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \"\>", \
"\<\"$^3B_1(p3s)$\"\>", "\<\"R\"\>", "98.1`", "5.79`", "\<\"Y\"\>",
"5.89`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>", "5.76`"},
{"145", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \"\>", \
"\<\"$^3A_2(p3p)$\"\>", "\<\"R\"\>", "94.4`", "7.12`", "\<\"Y\"\>",
"7.25`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>", "7.12`"},
{"146", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \"\>", "\<\"$^1A^\
\\\"\[NonBreakingSpace][F](ppi)$\"\>", "\<\"V\"\>", "87.9`",
"1.`", "\<\"Y\"\>", "1.13`", "1.06`", "1.06`", "1.03`", "1.`"},
{"147", "\<\"Methylenecyclopropene\"\>", "\<\"$^1B_2(ppi)$\"\>", \
"\<\"V\"\>", "85.4`", "4.28`", "\<\"Y\"\>", "4.58`", "4.36`", "4.35`",
"4.38`", "4.31`"},
{"148", "\<\"\"\>", "\<\"$^1B_1(p3s)$\"\>", "\<\"R\"\>", "93.6`",
"5.44`", "\<\"Y\"\>", "5.48`", "5.44`", "5.44`", "5.45`", "5.44`"},
{"149", "\<\"\"\>", "\<\"$^1A_2(p3p)$\"\>", "\<\"R\"\>", "93.3`",
"5.96`", "\<\"Y\"\>", "6.`", "5.96`", "5.96`", "5.97`", "5.95`"},
{"150", "\<\"\"\>", "\<\"$^1A_1(ppi)$\"\>", "\<\"V\"\>", "92.8`",
"6.12`", "\<\"N\"\>", "6.17`", "6.13`", "6.12`", "6.14`", "6.13`"},
{"151", "\<\"\"\>", "\<\"$^3B_2(ppi)$\"\>", "\<\"V\"\>", "97.2`",
"3.49`", "\<\"Y\"\>", "3.57`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
"3.5`"},
{"152", "\<\"\"\>", "\<\"$^3A_1(ppi)$\"\>", "\<\"V\"\>", "98.6`",
"4.74`", "\<\"Y\"\>", "4.69`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
"4.74`"},
{"153", "\<\"Nitrosomethane \"\>", "\<\"$^1A''(npi)$\"\>", "\<\"V\"\>",
"93.`", "1.96`", "\<\"Y\"\>", "1.98`", "1.96`", "1.96`", "1.96`",
"1.96`"},
{"154", "\<\"\"\>", "\<\"$^1A'(dou)$\"\>", "\<\"V\"\>", "2.5`",
"4.76`", "\<\"Y\"\>", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>", "6.02`",
"5.76`"},
{"155", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \"\>", \
"\<\"$^1A'(n.d.)$\"\>", "\<\"R\"\>", "90.8`", "6.29`", "\<\"Y\"\>", "6.43`",
"6.32`", "6.33`", "6.38`", "6.31`"},
{"156", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \"\>", \
"\<\"$^3A''(npi)$\"\>", "\<\"V\"\>", "98.4`", "1.16`", "\<\"Y\"\>",
"1.11`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>", "1.14`"},
{"157", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \"\>", \
"\<\"$^3A'(ppi)$\"\>", "\<\"V\"\>", "98.9`", "5.6`", "\<\"Y\"\>",
"5.43`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>", "5.51`"},
{"158", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \"\>", \
"\<\"$^1A''\[NonBreakingSpace] [F](npi)$\"\>", "\<\"V\"\>", "92.7`",
"1.67`", "\<\"Y\"\>", "1.68`", "1.66`", "1.67`", "1.67`", "1.67`"},
{"159", "\<\"Propynal\"\>", "\<\"$^1A''(npi)$\"\>", "\<\"V\"\>", "89.`",
"3.8`", "\<\"Y\"\>", "3.94`", "3.86`", "3.86`", "3.85`", "3.82`"},
{"160", "\<\"\"\>", "\<\"$^1A''(ppi)$\"\>", "\<\"V\"\>", "92.9`",
"5.54`", "\<\"Y\"\>", "5.69`", "5.57`", "5.57`", "5.55`", "5.51`"},
{"161", "\<\"\"\>", "\<\"$^3A''(npi)$\"\>", "\<\"V\"\>", "97.4`",
"3.47`", "\<\"Y\"\>", "3.53`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
"3.49`"},
{"162", "\<\"\"\>", "\<\"$^3A'(ppi)$\"\>", "\<\"V\"\>", "98.3`",
"4.47`", "\<\"Y\"\>", "4.4`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
"4.43`"},
{"163", "\<\"Pyrazine\"\>", "\<\"$^1B_{3u}(npi)$\"\>", "\<\"V\"\>",
"90.1`", "4.15`", "\<\"Y\"\>", "4.32`", "4.21`", "4.21`", "4.2`",
"4.14`"},
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\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
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\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
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