CASPT3/Data/CASPT3.nb
Pierre-Francois Loos 7f7e366c0a expanding discussion
2022-04-04 23:18:37 +02:00

25074 lines
1.2 MiB

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"3.43`"},
{"79", "\<\"\"\>", "\<\"$^1B_1(npi)$\"\>", "\<\"V\"\>", "84.8`",
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{"80", "\<\"\"\>", "\<\"$^1B_2(ppi)$\"\>", "\<\"V\"\>", "83.`",
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{"81", "\<\"\"\>", "\<\"$^1B_2(n3s)$\"\>", "\<\"R\"\>", "91.8`",
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{"82", "\<\"\"\>", "\<\"$^1A_1(ppi)$\"\>", "\<\"V\"\>", "89.`",
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{"83", "\<\"\"\>", "\<\"$^1B_2(n3p)$\"\>", "\<\"R\"\>", "91.3`",
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{"84", "\<\"\"\>", "\<\"$^3A_2(npi)$\"\>", "\<\"V\"\>", "97.2`",
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"3.3`"},
{"85", "\<\"\"\>", "\<\"$^3B_1(npi)$\"\>", "\<\"V\"\>", "94.5`",
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"3.31`"},
{"86", "\<\"\"\>", "\<\"$^3B_2(ppi)$\"\>", "\<\"V\"\>", "96.5`",
"4.01`", "\<\"Y\"\>", "4.16`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
"4.02`"},
{"87", "\<\"\"\>", "\<\"$^3A_1(ppi)$\"\>", "\<\"V\"\>", "98.2`",
"4.01`", "\<\"Y\"\>", "3.97`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
"4.03`"},
{"88", "\<\"Diacetylene\"\>", "\<\"$^1\\\\Sigma_u^-(ppi)$\"\>", "\<\"V\"\
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"5.34`"},
{"89", "\<\"\"\>", "\<\"$^1\\\\Delta_u(ppi)$\"\>", "\<\"V\"\>", "94.1`",
"5.61`", "\<\"Y\"\>", "5.67`", "5.63`", "5.64`", "5.62`", "5.61`"},
{"90", "\<\"\"\>", "\<\"$^3\\\\Sigma_u^+(ppi)$\"\>", "\<\"V\"\>",
"98.5`", "4.1`", "\<\"Y\"\>",
"4.01`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>", "4.08`"},
{"91", "\<\"\"\>", "\<\"$^3\\\\Delta_u(ppi)$\"\>", "\<\"V\"\>", "98.2`",
"4.78`", "\<\"Y\"\>", "4.82`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
"4.8`"},
{"92", "\<\"Diazomethane \"\>", "\<\"$^1A_2(ppi)$\"\>", "\<\"V\"\>",
"90.1`", "3.14`", "\<\"Y\"\>", "3.19`", "3.11`", "3.12`", "3.1`",
"3.07`"},
{"93", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \"\>", \
"\<\"$^1B_1(p3s)$\"\>", "\<\"R\"\>", "93.8`", "5.54`", "\<\"Y\"\>", "5.57`",
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{"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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\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \"\>", \
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{"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\"\>",
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\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \"\>", \
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{"100", "\<\"Formamide \"\>", "\<\"$^1A''(npi)$\"\>", "\<\"V\"\>",
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{"101", "\<\"\"\>", "\<\"$^1A'(n3s)$\"\>", "\<\"R\"\>", "88.6`",
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"6.74`"},
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"7.4`"},
{"103", "\<\"\"\>", "\<\"$^1A'(ppi)$\"\>", "\<\"V\"\>", "89.3`",
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"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\"\>",
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{"107", "\<\"\"\>", "\<\"$^1B_2(ppi)$\"\>", "\<\"V\"\>", "93.`",
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{"109", "\<\"\"\>", "\<\"$^1B_1(p3p)$\"\>", "\<\"R\"\>", "93.9`",
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{"110", "\<\"\"\>", "\<\"$^1A_2(p3p)$\"\>", "\<\"R\"\>", "93.6`",
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{"111", "\<\"\"\>", "\<\"$^1B_2(p3p)$\"\>", "\<\"R\"\>", "93.5`",
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{"112", "\<\"\"\>", "\<\"$^3B_2(ppi)$\"\>", "\<\"V\"\>", "98.4`",
"4.2`", "\<\"Y\"\>", "4.15`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
"4.22`"},
{"113", "\<\"\"\>", "\<\"$^3A_1(ppi)$\"\>", "\<\"V\"\>", "98.1`",
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"5.48`"},
{"114", "\<\"\"\>", "\<\"$^3A_2(p3s)$\"\>", "\<\"R\"\>", "97.9`",
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"6.02`"},
{"115", "\<\"\"\>", "\<\"$^3B_1(p3p)$\"\>", "\<\"R\"\>", "97.9`",
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"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\"\>",
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{"146", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \"\>", "\<\"$^1A^\
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{"147", "\<\"Methylenecyclopropene\"\>", "\<\"$^1B_2(ppi)$\"\>", \
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{"148", "\<\"\"\>", "\<\"$^1B_1(p3s)$\"\>", "\<\"R\"\>", "93.6`",
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{"151", "\<\"\"\>", "\<\"$^3B_2(ppi)$\"\>", "\<\"V\"\>", "97.2`",
"3.49`", "\<\"Y\"\>", "3.57`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
"3.5`"},
{"152", "\<\"\"\>", "\<\"$^3A_1(ppi)$\"\>", "\<\"V\"\>", "98.6`",
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"4.74`"},
{"153", "\<\"Nitrosomethane \"\>", "\<\"$^1A''(npi)$\"\>", "\<\"V\"\>",
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\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \"\>", \
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