4799 lines
242 KiB
Mathematica
4799 lines
242 KiB
Mathematica
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{"21", "\<\"\"\>", "\<\"$^1E_{1g}(p3s)$\"\>", "\<\"R\"\>", "92.8`",
|
|
"6.52`", "\<\"Y\"\>", "6.58`", "6.54`", "6.54`", "6.54`", "6.52`"},
|
|
{"22", "\<\"\"\>", "\<\"$^1A_{2u}(p3p)$\"\>", "\<\"R\"\>", "93.4`",
|
|
"7.08`", "\<\"Y\"\>", "7.12`", "7.09`", "7.1`", "7.09`", "7.08`"},
|
|
{"23", "\<\"\"\>", "\<\"$^1E_{2u}(p3p)$\"\>", "\<\"R\"\>", "92.8`",
|
|
"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`",
|
|
"6.33`", "\<\"Y\"\>", "6.4`", "6.33`", "6.33`", "6.34`", "6.33`"},
|
|
{"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^- \
|
|
\[NonBreakingSpace][F](ppi)$\"\>", "\<\"V\"\>", "93.4`", "5.05`", "\<\"Y\"\>",
|
|
"5.13`", "5.14`", "5.14`", "5.06`", "5.06`"},
|
|
{"53", "\<\"Cyclopentadiene\"\>", "\<\"$^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`",
|
|
"6.74`", "6.73`", "6.76`", "6.73`"},
|
|
{"65", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \"\>", \
|
|
"\<\"$^3B_2(ppi)$\"\>", "\<\"V\"\>", "98.`", "4.38`", "\<\"Y\"\>",
|
|
"4.3`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>", "4.34`"},
|
|
{"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\"\>",
|
|
"6.46`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>", "6.4`"},
|
|
{"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] \"\>", \
|
|
"\<\"$^3A''(npi)$\"\>", "\<\"V\"\>", "97.7`", "5.38`", "\<\"Y\"\>",
|
|
"5.36`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>", "5.38`"},
|
|
{"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`",
|
|
"6.09`", "\<\"Y\"\>", "6.17`", "6.1`", "6.1`", "6.09`", "6.08`"},
|
|
{"107", "\<\"\"\>", "\<\"$^1B_2(ppi)$\"\>", "\<\"V\"\>", "93.`",
|
|
"6.37`", "\<\"Y\"\>", "6.51`", "6.39`", "6.38`", "6.37`", "6.34`"},
|
|
{"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.`",
|
|
"2.88`", "\<\"Y\"\>", "3.01`", "2.92`", "2.92`", "2.91`", "2.88`"},
|
|
{"117", "\<\"\"\>", "\<\"$^1B_g(npi)$\"\>", "\<\"V\"\>", "88.3`",
|
|
"4.24`", "\<\"Y\"\>", "4.42`", "4.33`", "4.32`", "4.3`", "4.27`"},
|
|
{"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`",
|
|
"7.25`", "\<\"Y\"\>", "7.36`", "7.26`", "7.26`", "7.27`", "7.23`"},
|
|
{"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)$\"\>", "\<\"V\"\>",
|
|
"90.1`", "4.15`", "\<\"Y\"\>", "4.32`", "4.21`", "4.21`", "4.2`",
|
|
"4.14`"},
|
|
{"164", "\<\"\"\>", "\<\"$^1A_u(npi)$\"\>", "\<\"V\"\>", "88.6`",
|
|
"4.98`", "\<\"Y\"\>", "5.23`", "5.04`", "5.04`", "5.06`", "4.97`"},
|
|
{"165", "\<\"\"\>", "\<\"$^1B_{2u}(ppi)$\"\>", "\<\"V\"\>", "86.9`",
|
|
"5.02`", "\<\"Y\"\>", "5.15`", "5.09`", "5.09`", "5.06`", "5.03`"},
|
|
{"166", "\<\"\"\>", "\<\"$^1B_{2g}(npi)$\"\>", "\<\"V\"\>", "85.6`",
|
|
"5.71`", "\<\"Y\"\>", "6.`", "5.85`", "5.84`", "5.8`", "5.71`"},
|
|
{"167", "\<\"\"\>", "\<\"$^1A_g(n3s)$\"\>", "\<\"R\"\>", "91.1`",
|
|
"6.65`", "\<\"Y\"\>", "6.83`", "6.7`", "6.71`", "6.74`", "6.66`"},
|
|
{"168", "\<\"\"\>", "\<\"$^1B_{1g}(npi)$\"\>", "\<\"V\"\>", "84.2`",
|
|
"6.74`", "\<\"Y\"\>", "7.14`", "6.85`", "6.85`", "6.87`", "6.73`"},
|
|
{"169", "\<\"\"\>", "\<\"$^1B_{1u}(ppi)$\"\>", "\<\"V\"\>", "92.8`",
|
|
"6.88`", "\<\"Y\"\>", "6.96`", "6.91`", "6.9`", "6.88`", "6.86`"},
|
|
{"170", "\<\"\"\>", "\<\"$^1B_{1g}(p3s)$\"\>", "\<\"R\"\>", "93.8`",
|
|
"7.21`", "\<\"Y\"\>", "7.26`", "7.22`", "7.22`", "7.21`", "7.2`"},
|
|
{"171", "\<\"\"\>", "\<\"$^1B_{2u}(n3p)$\"\>", "\<\"R\"\>", "90.8`",
|
|
"7.24`", "\<\"Y\"\>", "7.44`", "7.31`", "7.31`", "7.35`", "7.25`"},
|
|
{"172", "\<\"\"\>", "\<\"$^1B_{1u}(n3p)$\"\>", "\<\"R\"\>", "91.4`",
|
|
"7.44`", "\<\"Y\"\>", "7.6`", "7.5`", "7.5`", "7.52`", "7.45`"},
|
|
{"173", "\<\"\"\>", "\<\"$^1B_{1u}(ppi)$\"\>", "\<\"V\"\>", "90.5`",
|
|
"7.98`", "\<\"N\"\>", "8.2`", "8.`", "7.98`", "8.02`", "7.94`"},
|
|
{"174", "\<\"\"\>", "\<\"$^1A_g(dou)$\"\>", "\<\"V\"\>", "12.`",
|
|
"8.04`", "\<\"N\"\>", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
|
|
"9.17`"},
|
|
{"175", "\<\"\"\>", "\<\"$^1A_g(ppi)$\"\>", "\<\"V\"\>", "71.`",
|
|
"8.69`", "\<\"N\"\>", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
|
|
"8.69`"},
|
|
{"176", "\<\"\"\>", "\<\"$^3B_{3u}(npi)$\"\>", "\<\"V\"\>", "97.3`",
|
|
"3.59`", "\<\"Y\"\>", "3.7`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
|
|
"3.59`"},
|
|
{"177", "\<\"\"\>", "\<\"$^3B_{1u}(ppi)$\"\>", "\<\"V\"\>", "98.5`",
|
|
"4.35`", "\<\"Y\"\>", "4.19`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
|
|
"4.39`"},
|
|
{"178", "\<\"\"\>", "\<\"$^3B_{2u}(ppi)$\"\>", "\<\"V\"\>", "97.6`",
|
|
"4.39`", "\<\"Y\"\>", "4.4`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
|
|
"4.4`"},
|
|
{"179", "\<\"\"\>", "\<\"$^3A_u(npi)$\"\>", "\<\"V\"\>", "96.1`",
|
|
"4.93`", "\<\"Y\"\>", "5.16`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
|
|
"4.93`"},
|
|
{"180", "\<\"\"\>", "\<\"$^3B_{2g}(npi)$\"\>", "\<\"V\"\>", "97.`",
|
|
"5.08`", "\<\"Y\"\>", "5.21`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
|
|
"5.08`"},
|
|
{"181", "\<\"\"\>", "\<\"$^3B_{1u}(ppi)$\"\>", "\<\"V\"\>", "97.`",
|
|
"5.28`", "\<\"Y\"\>", "5.35`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
|
|
"5.29`"},
|
|
{"182", "\<\"Pyridazine\"\>", "\<\"$^1B_1(npi)$\"\>", "\<\"V\"\>",
|
|
"89.`", "3.83`", "\<\"Y\"\>", "4.03`", "3.9`", "3.91`", "3.89`",
|
|
"3.83`"},
|
|
{"183", "\<\"\"\>", "\<\"$^1A_2(npi)$\"\>", "\<\"V\"\>", "86.9`",
|
|
"4.37`", "\<\"Y\"\>", "4.65`", "4.46`", "4.46`", "4.47`", "4.37`"},
|
|
{"184", "\<\"\"\>", "\<\"$^1A_1(ppi)$\"\>", "\<\"V\"\>", "85.8`",
|
|
"5.26`", "\<\"Y\"\>", "5.43`", "5.36`", "5.36`", "5.32`", "5.29`"},
|
|
{"185", "\<\"\"\>", "\<\"$^1A_2(npi)$\"\>", "\<\"V\"\>", "86.2`",
|
|
"5.72`", "\<\"Y\"\>", "6.01`", "5.85`", "5.84`", "5.82`", "5.74`"},
|
|
{"186", "\<\"\"\>", "\<\"$^1B_2(n3s)$\"\>", "\<\"R\"\>", "88.5`",
|
|
"6.17`", "\<\"Y\"\>", "6.42`", "6.26`", "6.27`", "6.31`", "6.17`"},
|
|
{"187", "\<\"\"\>", "\<\"$^1B_1(npi)$\"\>", "\<\"V\"\>", "87.`",
|
|
"6.37`", "\<\"Y\"\>", "6.67`", "6.46`", "6.46`", "6.47`", "6.37`"},
|
|
{"188", "\<\"\"\>", "\<\"$^1B_2(ppi)$\"\>", "\<\"V\"\>", "90.6`",
|
|
"6.75`", "\<\"Y\"\>", "6.88`", "6.84`", "6.81`", "6.77`", "6.74`"},
|
|
{"189", "\<\"\"\>", "\<\"$^3B_1(npi)$\"\>", "\<\"V\"\>", "97.1`",
|
|
"3.19`", "\<\"Y\"\>", "3.3`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
|
|
"3.19`"},
|
|
{"190", "\<\"\"\>", "\<\"$^3A_2(npi)$\"\>", "\<\"V\"\>", "96.1`",
|
|
"4.11`", "\<\"Y\"\>", "4.31`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
|
|
"4.11`"},
|
|
{"191", "\<\"\"\>", "\<\"$^3B_2(ppi)$\"\>", "\<\"V\"\>", "98.5`",
|
|
"4.34`", "\<\"N\"\>", "4.17`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
|
|
"4.38`"},
|
|
{"192", "\<\"\"\>", "\<\"$^3A_1(ppi)$\"\>", "\<\"V\"\>", "97.3`",
|
|
"4.82`", "\<\"Y\"\>", "4.86`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
|
|
"4.83`"},
|
|
{"193", "\<\"Pyridine\"\>", "\<\"$^1B_1(npi)$\"\>", "\<\"V\"\>", "88.4`",
|
|
"4.95`", "\<\"Y\"\>", "5.17`", "5.04`", "5.04`", "5.03`", "4.96`"},
|
|
{"194", "\<\"\"\>", "\<\"$^1B_2(ppi)$\"\>", "\<\"V\"\>", "86.5`",
|
|
"5.14`", "\<\"Y\"\>", "5.29`", "5.23`", "5.23`", "5.2`", "5.17`"},
|
|
{"195", "\<\"\"\>", "\<\"$^1A_2(npi)$\"\>", "\<\"V\"\>", "87.9`",
|
|
"5.4`", "\<\"Y\"\>", "5.64`", "5.46`", "5.46`", "5.48`", "5.4`"},
|
|
{"196", "\<\"\"\>", "\<\"$^1A_1(ppi)$\"\>", "\<\"V\"\>", "92.1`",
|
|
"6.62`", "\<\"Y\"\>", "6.96`", "6.73`", "6.67`", "6.65`", "6.63`"},
|
|
{"197", "\<\"\"\>", "\<\"$^1A_1(n3s)$\"\>", "\<\"R\"\>", "89.7`",
|
|
"6.76`", "\<\"Y\"\>", "6.71`", "6.77`", "6.83`", "6.86`", "6.76`"},
|
|
{"198", "\<\"\"\>", "\<\"$^1A_2(p3s)$\"\>", "\<\"R\"\>", "93.2`",
|
|
"6.82`", "\<\"Y\"\>", "6.87`", "6.83`", "6.83`", "6.83`", "6.81`"},
|
|
{"199", "\<\"\"\>", "\<\"$^1B_1(p3p)$\"\>", "\<\"R\"\>", "93.6`",
|
|
"7.38`", "\<\"Y\"\>", "7.43`", "7.4`", "7.4`", "7.4`", "7.38`"},
|
|
{"200", "\<\"\"\>", "\<\"$^1A_1(ppi)$\"\>", "\<\"V\"\>", "90.5`",
|
|
"7.39`", "\<\"Y\"\>", "7.59`", "7.46`", "7.44`", "7.47`", "7.39`"},
|
|
{"201", "\<\"\"\>", "\<\"$^1B_2(ppi)$\"\>", "\<\"V\"\>", "90.`",
|
|
"7.4`", "\<\"N\"\>", "7.55`", "7.43`", "7.4`", "7.42`", "7.38`"},
|
|
{"202", "\<\"\"\>", "\<\"$^3A_1(ppi)$\"\>", "\<\"V\"\>", "98.5`",
|
|
"4.3`", "\<\"Y\"\>", "4.15`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
|
|
"4.33`"},
|
|
{"203", "\<\"\"\>", "\<\"$^3B_1(npi)$\"\>", "\<\"V\"\>", "97.`",
|
|
"4.46`", "\<\"Y\"\>", "4.59`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
|
|
"4.46`"},
|
|
{"204", "\<\"\"\>", "\<\"$^3B_2(ppi)$\"\>", "\<\"V\"\>", "97.3`",
|
|
"4.79`", "\<\"Y\"\>", "4.83`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
|
|
"4.79`"},
|
|
{"205", "\<\"\"\>", "\<\"$^3A_1(ppi)$\"\>", "\<\"V\"\>", "97.1`",
|
|
"5.04`", "\<\"Y\"\>", "5.11`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
|
|
"5.05`"},
|
|
{"206", "\<\"\"\>", "\<\"$^3A_2(npi)$\"\>", "\<\"V\"\>", "95.8`",
|
|
"5.36`", "\<\"Y\"\>", "5.58`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
|
|
"5.35`"},
|
|
{"207", "\<\"\"\>", "\<\"$^3B_2(ppi)$\"\>", "\<\"V\"\>", "97.7`",
|
|
"6.24`", "\<\"Y\"\>", "6.26`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
|
|
"6.25`"},
|
|
{"208", "\<\"Pyrimidine\"\>", "\<\"$^1B_1(npi)$\"\>", "\<\"V\"\>",
|
|
"88.6`", "4.44`", "\<\"Y\"\>", "4.66`", "4.51`", "4.51`", "4.51`",
|
|
"4.44`"},
|
|
{"209", "\<\"\"\>", "\<\"$^1A_2(npi)$\"\>", "\<\"V\"\>", "88.5`",
|
|
"4.85`", "\<\"Y\"\>", "5.07`", "4.92`", "4.92`", "4.94`", "4.86`"},
|
|
{"210", "\<\"\"\>", "\<\"$^1B_2(ppi)$\"\>", "\<\"V\"\>", "86.3`",
|
|
"5.38`", "\<\"Y\"\>", "5.53`", "5.46`", "5.47`", "5.44`", "5.41`"},
|
|
{"211", "\<\"\"\>", "\<\"$^1A_2(npi)$\"\>", "\<\"V\"\>", "86.7`",
|
|
"5.92`", "\<\"Y\"\>", "6.2`", "6.03`", "6.03`", "6.02`", "5.93`"},
|
|
{"212", "\<\"\"\>", "\<\"$^1B_1(npi)$\"\>", "\<\"V\"\>", "86.7`",
|
|
"6.26`", "\<\"Y\"\>", "6.54`", "6.34`", "6.34`", "6.36`", "6.26`"},
|
|
{"213", "\<\"\"\>", "\<\"$^1B_2(n3s)$\"\>", "\<\"R\"\>", "90.3`",
|
|
"6.7`", "\<\"Y\"\>", "6.88`", "6.77`", "6.77`", "6.81`", "6.72`"},
|
|
{"214", "\<\"\"\>", "\<\"$^1A_1(ppi)$\"\>", "\<\"V\"\>", "91.5`",
|
|
"6.88`", "\<\"Y\"\>", "6.97`", "6.93`", "6.91`", "6.89`", "6.87`"},
|
|
{"215", "\<\"\"\>", "\<\"$^3B_1(npi)$\"\>", "\<\"V\"\>", "96.8`",
|
|
"4.09`", "\<\"Y\"\>", "4.25`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
|
|
"4.1`"},
|
|
{"216", "\<\"\"\>", "\<\"$^3A_1(ppi)$\"\>", "\<\"V\"\>", "98.3`",
|
|
"4.51`", "\<\"N\"\>", "4.39`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
|
|
"4.55`"},
|
|
{"217", "\<\"\"\>", "\<\"$^3A_2(npi)$\"\>", "\<\"V\"\>", "96.5`",
|
|
"4.66`", "\<\"Y\"\>", "4.83`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
|
|
"4.66`"},
|
|
{"218", "\<\"\"\>", "\<\"$^3B_2(ppi)$\"\>", "\<\"V\"\>", "97.4`",
|
|
"4.96`", "\<\"Y\"\>", "4.99`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
|
|
"4.96`"},
|
|
{"219", "\<\"Pyrrole\"\>", "\<\"$^1A_2(p3s)$\"\>", "\<\"R\"\>", "92.9`",
|
|
"5.24`", "\<\"Y\"\>", "5.34`", "5.27`", "5.28`", "5.26`", "5.24`"},
|
|
{"220", "\<\"\"\>", "\<\"$^1B_1(p3p)$\"\>", "\<\"R\"\>", "92.4`",
|
|
"6.`", "\<\"Y\"\>", "6.04`", "6.`", "6.01`", "6.`", "5.98`"},
|
|
{"221", "\<\"\"\>", "\<\"$^1A_2(p3p)$\"\>", "\<\"R\"\>", "93.`",
|
|
"6.`", "\<\"Y\"\>", "6.09`", "6.03`", "6.04`", "6.03`", "6.01`"},
|
|
{"222", "\<\"\"\>", "\<\"$^1B_2(ppi)$\"\>", "\<\"V\"\>", "92.5`",
|
|
"6.26`", "\<\"Y\"\>", "6.35`", "6.29`", "6.28`", "6.27`", "6.25`"},
|
|
{"223", "\<\"\"\>", "\<\"$^1A_1(ppi)$\"\>", "\<\"V\"\>", "86.3`",
|
|
"6.3`", "\<\"Y\"\>", "6.51`", "6.39`", "6.39`", "6.36`", "6.32`"},
|
|
{"224", "\<\"\"\>", "\<\"$^1B_2(p3p)$\"\>", "\<\"R\"\>", "92.6`",
|
|
"6.83`", "\<\"Y\"\>", "6.93`", "6.85`", "6.85`", "6.85`", "6.83`"},
|
|
{"225", "\<\"\"\>", "\<\"$^3B_2(ppi)$\"\>", "\<\"V\"\>", "98.3`",
|
|
"4.51`", "\<\"Y\"\>", "4.45`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
|
|
"4.53`"},
|
|
{"226", "\<\"\"\>", "\<\"$^3A_2(p3s)$\"\>", "\<\"R\"\>", "97.6`",
|
|
"5.21`", "\<\"Y\"\>", "5.3`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
|
|
"5.21`"},
|
|
{"227", "\<\"\"\>", "\<\"$^3A_1(ppi)$\"\>", "\<\"V\"\>", "97.8`",
|
|
"5.45`", "\<\"Y\"\>", "5.49`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
|
|
"5.46`"},
|
|
{"228", "\<\"\"\>", "\<\"$^3B_1(p3p)$\"\>", "\<\"R\"\>", "97.4`",
|
|
"5.91`", "\<\"Y\"\>", "5.97`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>",
|
|
"5.92`"},
|
|
{"229", "\<\"Streptocyanine-1\"\>", "\<\"$^1B_2(ppi)$\"\>", "\<\"V\"\>",
|
|
"88.7`", "7.13`", "\<\"Y\"\>", "7.24`", "7.13`", "7.12`", "7.16`",
|
|
"7.13`"},
|
|
{"230", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
|
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \"\>", \
|
|
"\<\"$^3B_2(ppi)$\"\>", "\<\"V\"\>", "98.3`", "5.52`", "\<\"Y\"\>",
|
|
"5.45`", "\<\"\"\>", "\<\"\"\>", "\<\"\"\>", "5.48`"},
|
|
{"231", "\<\"Tetrazine\"\>", "\<\"$^1B_{3u}(npi)$\"\>", "\<\"V\"\>",
|
|
"89.8`", "2.47`", "\<\"Y\"\>", "2.64`", "2.54`", "2.54`", "2.52`",
|
|
"2.46`"},
|
|
{"232", "\<\"\"\>", "\<\"$^1A_u(npi)$\"\>", "\<\"V\"\>", "87.9`",
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