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CASPT3/Data/CASPT3.nb
Pierre-Francois Loos 566de9c3ca CASSCF fig
2022-06-03 10:10:31 +02:00

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"7.15`", "\<\"Y\"\>", "7.2`", "7.16`", "7.17`", "7.16`", "7.15`"},
{"24", "\<\"\"\>", "\<\"$^1E_{2g}(ppi)$\"\>", "\<\"V\"\>", "73.`",
"8.28`", "\<\"Y\"\>", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
"8.38`"},
{"25", "\<\"\"\>", "\<\"$^1A_{1g}(dou)$\"\>", "\<\"V\"\>", \
"\<\"n.d.\"\>",
"10.55`", "\<\"N\"\>", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>", \
"\<\"\"\>"},
{"26", "\<\"\"\>", "\<\"$^3B_{1u}(ppi)$\"\>", "\<\"V\"\>", "98.6`",
"4.16`", "\<\"Y\"\>", "4.`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
"4.18`"},
{"27", "\<\"\"\>", "\<\"$^3E_{1u}(ppi)$\"\>", "\<\"V\"\>", "97.1`",
"4.85`", "\<\"Y\"\>", "4.93`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
"4.86`"},
{"28", "\<\"\"\>", "\<\"$^3B_{2u}(ppi)$\"\>", "\<\"V\"\>", "98.1`",
"5.81`", "\<\"Y\"\>", "5.77`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
"5.81`"},
{"29", "\<\"Butadiene\"\>", "\<\"$^1B_u(ppi)$\"\>", "\<\"V\"\>", "93.3`",
"6.22`", "\<\"Y\"\>", "6.35`", "6.22`", "6.21`", "6.24`", "6.22`"},
{"30", "\<\"\"\>", "\<\"$^1B_g(p3s)$\"\>", "\<\"R\"\>", "94.1`",
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{"31", "\<\"\"\>", "\<\"$^1A_g(ppi)$\"\>", "\<\"V\"\>", "75.1`",
"6.5`", "\<\"Y\"\>", "7.12`", "6.89`", "6.86`", "6.76`", "6.67`"},
{"32", "\<\"\"\>", "\<\"$^1A_u(p3p)$\"\>", "\<\"R\"\>", "94.1`",
"6.64`", "\<\"Y\"\>", "6.71`", "6.64`", "6.65`", "6.66`", "6.64`"},
{"33", "\<\"\"\>", "\<\"$^1A_u(p3p)$\"\>", "\<\"R\"\>", "94.1`",
"6.8`", "\<\"Y\"\>", "6.87`", "6.8`", "6.8`", "6.81`", "6.8`"},
{"34", "\<\"\"\>", "\<\"$^1B_u(p3p)$\"\>", "\<\"R\"\>", "93.8`",
"7.68`", "\<\"Y\"\>", "7.76`", "7.68`", "7.68`", "7.69`", "7.68`"},
{"35", "\<\"\"\>", "\<\"$^3B_u(ppi)$\"\>", "\<\"V\"\>", "98.4`",
"3.36`", "\<\"Y\"\>", "3.29`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
"3.36`"},
{"36", "\<\"\"\>", "\<\"$^3A_g(ppi)$\"\>", "\<\"V\"\>", "98.7`",
"5.2`", "\<\"Y\"\>", "5.17`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
"5.2`"},
{"37", "\<\"\"\>", "\<\"$^3B_g(p3s)$\"\>", "\<\"R\"\>", "97.9`",
"6.29`", "\<\"Y\"\>", "6.33`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
"6.28`"},
{"38", "\<\"Carbon Trimer\"\>", "\<\"$^1\\\\Delta_g(dou)$\"\>", "\<\"R\"\
\>", "1.`",
"5.22`", "\<\"Y\"\>", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
"6.68`"},
{"39", "\<\"\"\>", "\<\"$^1\\\\Sigma^+_g(dou)$\"\>", "\<\"R\"\>", "1.`",
"5.91`", "\<\"Y\"\>", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
"7.24`"},
{"40", "\<\"Cyanoacetylene\"\>", "\<\"$^1\\\\Sigma^-(ppi)$\"\>", \
"\<\"V\"\>", "94.3`", "5.8`", "\<\"Y\"\>", "5.88`", "5.84`", "5.84`", "5.81`",
"5.8`"},
{"41", "\<\"\"\>", "\<\"$^1\\\\Delta(ppi)$\"\>", "\<\"V\"\>", "94.`",
"6.07`", "\<\"Y\"\>", "6.15`", "6.11`", "6.11`", "6.09`", "6.08`"},
{"42", "\<\"\"\>", "\<\"$^3\\\\Sigma^+(ppi)$\"\>", "\<\"V\"\>", "98.5`",
"4.44`", "\<\"Y\"\>", "4.38`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
"4.45`"},
{"43", "\<\"\"\>", "\<\"$^3\\\\Delta(ppi)$\"\>", "\<\"V\"\>", "98.2`",
"5.21`", "\<\"Y\"\>", "5.24`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
"5.22`"},
{"44", "\<\"\"\>", "\<\"$^1A''\[NonBreakingSpace][F](ppi)$\"\>", \
"\<\"V\"\>", "93.6`", "3.54`", "\<\"Y\"\>", "3.58`", "3.57`", "3.58`",
"3.54`", "3.54`"},
{"45", "\<\"Cyanoformaldehyde\"\>", "\<\"$^1A''(npi)$\"\>", "\<\"V\"\>",
"89.8`", "3.81`", "\<\"Y\"\>", "3.94`", "3.87`", "3.87`", "3.86`",
"3.83`"},
{"46", "\<\"\"\>", "\<\"$^1A''(ppi)$\"\>", "\<\"V\"\>", "91.9`",
"6.46`", "\<\"Y\"\>", "6.67`", "6.51`", "6.5`", "6.47`", "6.42`"},
{"47", "\<\"\"\>", "\<\"$^3A''(npi)$\"\>", "\<\"V\"\>", "97.6`",
"3.44`", "\<\"Y\"\>", "3.49`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
"3.46`"},
{"48", "\<\"\"\>", "\<\"$^3A'(ppi)$\"\>", "\<\"V\"\>", "98.4`",
"5.01`", "\<\"Y\"\>", "4.97`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
"5.01`"},
{"49", "\<\"Cyanogen\"\>", "\<\"$^1\\\\Sigma_u^-(ppi)$\"\>", "\<\"V\"\>",
"94.1`", "6.39`", "\<\"Y\"\>", "6.5`", "6.44`", "6.44`", "6.4`",
"6.39`"},
{"50", "\<\"\"\>", "\<\"$^1\\\\Delta_u(ppi)$\"\>", "\<\"V\"\>", "93.4`",
"6.66`", "\<\"Y\"\>", "6.78`", "6.71`", "6.72`", "6.68`", "6.66`"},
{"51", "\<\"\"\>", "\<\"$^3\\\\Sigma_u^+(ppi)$\"\>", "\<\"V\"\>",
"98.5`", "4.91`", "\<\"Y\"\>",
"4.84`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>", "4.9`"},
{"52", "\<\"\"\>", "\<\"$^1\\\\Sigma_u^- \
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"5.13`", "5.14`", "5.14`", "5.06`", "5.06`"},
{"53", "\<\"Cyclopentadiene\"\>", "\<\"$^1B_2(ppi)$\"\>", "\<\"V\"\>",
"93.8`", "5.56`", "\<\"Y\"\>", "5.67`", "5.54`", "5.53`", "5.56`",
"5.54`"},
{"54", "\<\"\"\>", "\<\"$^1A_2(p3s)$\"\>", "\<\"R\"\>", "94.`",
"5.78`", "\<\"Y\"\>", "5.83`", "5.78`", "5.78`", "5.78`", "5.77`"},
{"55", "\<\"\"\>", "\<\"$^1B_1(p3p)$\"\>", "\<\"R\"\>", "94.2`",
"6.41`", "\<\"Y\"\>", "6.45`", "6.41`", "6.41`", "6.41`", "6.4`"},
{"56", "\<\"\"\>", "\<\"$^1A_2(p3p)$\"\>", "\<\"R\"\>", "93.8`",
"6.46`", "\<\"Y\"\>", "6.5`", "6.45`", "6.46`", "6.46`", "6.45`"},
{"57", "\<\"\"\>", "\<\"$^1B_2(p3p)$\"\>", "\<\"R\"\>", "94.2`",
"6.56`", "\<\"Y\"\>", "6.61`", "6.56`", "6.57`", "6.56`", "6.56`"},
{"58", "\<\"\"\>", "\<\"$^1A_1(ppi)$\"\>", "\<\"V\"\>", "78.9`",
"6.52`", "\<\"N\"\>", "6.96`", "6.71`", "6.71`", "6.66`", "6.57`"},
{"59", "\<\"\"\>", "\<\"$^3B_2(ppi)$\"\>", "\<\"V\"\>", "98.4`",
"3.31`", "\<\"Y\"\>", "3.24`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
"3.32`"},
{"60", "\<\"\"\>", "\<\"$^3A_1(ppi)$\"\>", "\<\"V\"\>", "98.6`",
"5.11`", "\<\"Y\"\>", "5.09`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
"5.12`"},
{"61", "\<\"\"\>", "\<\"$^3A_2(p3s)$\"\>", "\<\"R\"\>", "97.9`",
"5.73`", "\<\"Y\"\>", "5.78`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
"5.73`"},
{"62", "\<\"\"\>", "\<\"$^3B_1(p3p)$\"\>", "\<\"R\"\>", "97.9`",
"6.36`", "\<\"Y\"\>", "6.4`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
"6.36`"},
{"63", "\<\"Cyclopropene \"\>", "\<\"$^1B_1(spi)$\"\>", "\<\"V\"\>",
"92.8`", "6.68`", "\<\"Y\"\>", "6.76`", "6.68`", "6.68`", "6.7`",
"6.68`"},
{"64", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \"\>", \
"\<\"$^1B_2(ppi)$\"\>", "\<\"V\"\>", "95.1`", "6.79`", "\<\"Y\"\>", "6.86`",
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{"65", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \"\>", \
"\<\"$^3B_2(ppi)$\"\>", "\<\"V\"\>", "98.`", "4.38`", "\<\"Y\"\>",
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{"66", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \"\>", \
"\<\"$^3B_1(spi)$\"\>", "\<\"V\"\>", "98.9`", "6.45`", "\<\"Y\"\>",
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{"67", "\<\"Cyclopropenone\"\>", "\<\"$^1B_1(npi)$\"\>", "\<\"V\"\>",
"87.7`", "4.26`", "\<\"Y\"\>", "4.53`", "4.29`", "4.28`", "4.31`",
"4.21`"},
{"68", "\<\"\"\>", "\<\"$^1A_2(npi)$\"\>", "\<\"V\"\>", "91.`",
"5.55`", "\<\"Y\"\>", "5.63`", "5.59`", "5.59`", "5.59`", "5.57`"},
{"69", "\<\"\"\>", "\<\"$^1B_2(n3s)$\"\>", "\<\"R\"\>", "90.8`",
"6.34`", "\<\"Y\"\>", "6.44`", "6.35`", "6.35`", "6.38`", "6.32`"},
{"70", "\<\"\"\>", "\<\"$^1B_2(ppi)$\"\>", "\<\"V\"\>", "86.5`",
"6.54`", "\<\"Y\"\>", "6.82`", "6.61`", "6.59`", "6.61`", "6.54`"},
{"71", "\<\"\"\>", "\<\"$^1B_2(n3p)$\"\>", "\<\"R\"\>", "91.1`",
"6.98`", "\<\"Y\"\>", "7.09`", "6.95`", "6.98`", "7.02`", "6.96`"},
{"72", "\<\"\"\>", "\<\"$^1A_1(n3p)$\"\>", "\<\"R\"\>", "91.2`",
"7.02`", "\<\"Y\"\>", "7.12`", "7.02`", "7.02`", "7.06`", "7.`"},
{"73", "\<\"\"\>", "\<\"$^1A_1(ppi)$\"\>", "\<\"V\"\>", "90.8`",
"8.28`", "\<\"Y\"\>", "8.35`", "8.29`", "8.29`", "8.31`", "8.28`"},
{"74", "\<\"\"\>", "\<\"$^3B_1(npi)$\"\>", "\<\"V\"\>", "96.`",
"3.93`", "\<\"Y\"\>", "4.18`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
"3.91`"},
{"75", "\<\"\"\>", "\<\"$^3B_2(ppi)$\"\>", "\<\"V\"\>", "97.9`",
"4.88`", "\<\"Y\"\>", "4.91`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
"4.89`"},
{"76", "\<\"\"\>", "\<\"$^3A_2(npi)$\"\>", "\<\"V\"\>", "97.5`",
"5.35`", "\<\"Y\"\>", "5.4`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
"5.37`"},
{"77", "\<\"\"\>", "\<\"$^3A_1(ppi)$\"\>", "\<\"V\"\>", "98.1`",
"6.79`", "\<\"Y\"\>", "6.76`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
"6.83`"},
{"78", "\<\"Cyclopropenethione\"\>", "\<\"$^1A_2(npi)$\"\>", "\<\"V\"\>",
"89.6`", "3.41`", "\<\"Y\"\>", "3.51`", "3.43`", "3.43`", "3.46`",
"3.43`"},
{"79", "\<\"\"\>", "\<\"$^1B_1(npi)$\"\>", "\<\"V\"\>", "84.8`",
"3.45`", "\<\"Y\"\>", "3.84`", "3.52`", "3.51`", "3.56`", "3.43`"},
{"80", "\<\"\"\>", "\<\"$^1B_2(ppi)$\"\>", "\<\"V\"\>", "83.`",
"4.6`", "\<\"Y\"\>", "4.98`", "4.7`", "4.69`", "4.73`", "4.64`"},
{"81", "\<\"\"\>", "\<\"$^1B_2(n3s)$\"\>", "\<\"R\"\>", "91.8`",
"5.34`", "\<\"Y\"\>", "5.41`", "5.33`", "5.34`", "5.38`", "5.34`"},
{"82", "\<\"\"\>", "\<\"$^1A_1(ppi)$\"\>", "\<\"V\"\>", "89.`",
"5.46`", "\<\"Y\"\>", "5.55`", "5.5`", "5.48`", "5.52`", "5.49`"},
{"83", "\<\"\"\>", "\<\"$^1B_2(n3p)$\"\>", "\<\"R\"\>", "91.3`",
"5.92`", "\<\"Y\"\>", "6.03`", "5.93`", "5.93`", "5.97`", "5.93`"},
{"84", "\<\"\"\>", "\<\"$^3A_2(npi)$\"\>", "\<\"V\"\>", "97.2`",
"3.28`", "\<\"Y\"\>", "3.34`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
"3.3`"},
{"85", "\<\"\"\>", "\<\"$^3B_1(npi)$\"\>", "\<\"V\"\>", "94.5`",
"3.32`", "\<\"Y\"\>", "3.69`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
"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\"\
\>", "94.4`", "5.33`", "\<\"Y\"\>", "5.41`", "5.37`", "5.37`", "5.35`",
"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`",
"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`",
"5.88`", "5.87`", "5.86`", "5.84`"},
{"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\"\>",
"3.19`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>", "2.83`"},
{"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\"\>",
"3.95`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>", "4.03`"},
{"97", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \"\>", \
"\<\"$^3B_1(p3s\[NonBreakingSpace])$\"\>", "\<\"R\"\>", "98.`",
"5.35`", "\<\"Y\"\>", "5.42`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
"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] \"\>", \
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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] \
\[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] \
\[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] \
\[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] \"\>", \
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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] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \"\>", \
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"8.04`", "\<\"N\"\>", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
"9.17`"},
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"3.59`", "\<\"Y\"\>", "3.7`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
"3.59`"},
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"4.39`", "\<\"Y\"\>", "4.4`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
"4.4`"},
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"5.08`", "\<\"Y\"\>", "5.21`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
"5.08`"},
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"5.28`", "\<\"Y\"\>", "5.35`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
"5.29`"},
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"3.83`"},
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\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
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\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
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Cell[1181417, 23134, 31728, 630, 318, "Output",ExpressionUUID->"4a3f128c-d621-4a5d-9883-46aa65f2e128"]
}, Open ]]
}, Open ]],
Cell[CellGroupData[{
Cell[1213194, 23770, 152, 3, 98, "Title",ExpressionUUID->"adbad97c-5cc1-459d-b662-b85d0910cb88"],
Cell[CellGroupData[{
Cell[1213371, 23777, 3328, 70, 94, "Input",ExpressionUUID->"5d41447f-af63-414c-a72f-279d73505b87"],
Cell[1216702, 23849, 53160, 880, 5156, "Output",ExpressionUUID->"b7b5c954-23f1-476d-83c3-e63def1b3658"]
}, Open ]]
}, Closed]],
Cell[CellGroupData[{
Cell[1269911, 24735, 150, 3, 72, "Title",ExpressionUUID->"61cd51bf-e012-4d32-bf6d-b9b9c71fc72c"],
Cell[1270064, 24740, 2518, 68, 229, "Input",ExpressionUUID->"ad61fbc1-6c66-408c-8f64-9aeb20e11f88",
InitializationCell->True],
Cell[1272585, 24810, 2761, 73, 283, "Input",ExpressionUUID->"d48b5f18-7800-4eb1-91de-a74892343606"],
Cell[CellGroupData[{
Cell[1275371, 24887, 2169, 44, 115, "Input",ExpressionUUID->"88c5defa-ce5a-47a9-9104-0124f20e76a8"],
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}, Open ]]
}, Open ]]
}
]
*)
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