Done with Draft 2
This commit is contained in:
parent
f559dce162
commit
0434a815af
272
Data/QUESTDB.nb
272
Data/QUESTDB.nb
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@ -10,10 +10,10 @@
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NotebookFileLineBreakTest
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NotebookFileLineBreakTest
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NotebookOptionsPosition[ 8423460, 171316]
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NotebookDataLength[ 8477020, 172125]
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NotebookOutlinePosition[ 8424670, 171345]
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CellTagsIndexPosition[ 8424627, 171342]
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WindowFrame->Normal*)
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(* Beginning of Notebook Content *)
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@ -55463,11 +55463,14 @@ Cell[BoxData[
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Cell[CellGroupData[{
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@ -55551,7 +55557,7 @@ GTLHGKlGnQVKm2bH4XL5tA3KS86uoXXQfg8NBfVBGF8Ye4W5npEIZBn9xIim
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TagBox[GridBox[{
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@ -55689,9 +55695,9 @@ Cell[BoxData[
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{"21", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", \
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"\<\"$^1A'\[NonBreakingSpace] (\\\\text{double})$\"\>", "\<\"&\"\>", \
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@ -55774,9 +55780,9 @@ Cell[BoxData[
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{"33", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^1B_{1u} (n \\\\ra \
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\>", "\<\"CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]\"\>", "\<\"&\"\>", "\<\
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\"Y\"\>", "\<\"\\\\\\\\\"\>"},
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"88", "\<\"&\"\>", "\<\"(\\\\text{n.d.})\"\>", "\<\"&\"\>", \
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"\<\"4.34\"\>", "\<\"&\"\>", "\<\"CCSDT/6-31+G(d) + [CC3/AVTZ - \
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CC3/6-31+G(d)]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
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\"&\"\>",
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@ -55791,9 +55797,9 @@ Cell[BoxData[
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\>", "\<\"\\\\\\\\\"\>"},
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{"36", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^1B_{1u} (n \\\\ra \
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\\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>",
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\>", "\<\"CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]\"\>", "\<\"&\"\>", "\<\
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\"N\"\>", "\<\"\\\\\\\\\"\>"},
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"82", "\<\"&\"\>", "\<\"(\\\\text{n.d.})\"\>", "\<\"&\"\>", \
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"\<\"5.24\"\>", "\<\"&\"\>", "\<\"CCSDT/6-31+G(d) + [CC3/AVTZ - \
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CC3/6-31+G(d)]\"\>", "\<\"&\"\>", "\<\"N\"\>", "\<\"\\\\\\\\\"\>"},
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{"37", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^1A_u (n \\\\ra \
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\\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>",
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"83", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"5.34\"\>", "\<\"&\"\>", \
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@ -55892,7 +55898,7 @@ Cell[BoxData[
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\[NonBreakingSpace] (\\\\text{double})$\"\>", "\<\"&\"\>", "\<\"V\"\>", \
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"\<\"&\"\>",
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RowBox[{
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\\\"\>"},
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@ -56089,8 +56095,8 @@ Cell[BoxData[
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\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
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"\<\"&\"\>",
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\"\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
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{"90", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
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@ -56099,8 +56105,8 @@ Cell[BoxData[
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\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
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\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
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\[NonBreakingSpace] \"\>", "\<\"&\"\>", \
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"\<\"&\"\>",
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"\<\"$^1\\\\Sigma^+\[NonBreakingSpace] (\\\\text{n.d.})$\"\>", "\<\"&\"\>", \
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"\<\"R\"\>", "\<\"&\"\>",
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"92", "\<\"&\"\>", "\<\"0.200\"\>", "\<\"&\"\>", "\<\"11.52\"\>", "\<\"&\
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\"\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
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{"91", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
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@ -56109,7 +56115,7 @@ Cell[BoxData[
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\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
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\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
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\[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^1\\\\Pi\[NonBreakingSpace] \
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n.d.$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>",
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(\\\\text{n.d.})$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>",
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\"\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
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{"92", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
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@ -56156,7 +56162,8 @@ n.d.$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>",
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\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
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\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
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\[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^3\\\\Sigma^+ \
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"\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", \
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"\<\"\\\\\\\\\"\>"},
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@ -56180,38 +56187,38 @@ n.d.$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>",
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"97", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"7.06\"\>", "\<\"&\"\>", \
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"\<\"exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\
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\<\"\\\\\\\\\"\>"},
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\\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>",
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"93", "\<\"&\"\>", "\<\"0.002\"\>", "\<\"&\"\>", "\<\"2.59\"\>", \
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"\<\"&\"\>", "\<\"exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]\"\>", "\<\"&\"\>", "\
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\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
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{"102", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^1A_2 n.d.$\"\>", "\<\
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\"&\"\>", "\<\"V\"\>", "\<\"&\"\>",
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{"102", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^1A_2 \
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(\\\\text{n.d.})$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>",
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"88", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"4.40\"\>", "\<\"&\"\>", \
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"\<\"exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\
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\<\"\\\\\\\\\"\>"},
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{"103", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^3B_1 (\\\\si \\\\ra \
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\\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>",
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{"103", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^3B_1 (\\\\sigma \
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\\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>",
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"98", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"1.22\"\>", "\<\"&\"\>", \
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"\<\"exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\
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\<\"\\\\\\\\\"\>"},
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{"104", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^3A_2 n.d.$\"\>", "\<\
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\"&\"\>", "\<\"V\"\>", "\<\"&\"\>",
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{"104", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^3A_2 \
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(\\\\text{n.d.})$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>",
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"96", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"4.31\"\>", "\<\"&\"\>", \
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"\<\"exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\
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\<\"\\\\\\\\\"\>"},
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{"105", "\<\"&\"\>", "\<\"CClF\"\>", "\<\"&\"\>", "\<\"$^1A\\\" (\\\\si \
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\\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>",
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{"105", "\<\"&\"\>", "\<\"CClF\"\>", "\<\"&\"\>", "\<\"$^1A\\\" \
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(\\\\sigma \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>",
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"93", "\<\"&\"\>", "\<\"0.007\"\>", "\<\"&\"\>", "\<\"3.57\"\>", \
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"\<\"&\"\>", "\<\"exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]\"\>", "\<\"&\"\>", "\
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\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
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{"106", "\<\"&\"\>", "\<\"CF2\"\>", "\<\"&\"\>", "\<\"$^1B_1 (\\\\si \
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{"106", "\<\"&\"\>", "\<\"CF2\"\>", "\<\"&\"\>", "\<\"$^1B_1 (\\\\sigma \
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\\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>",
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||||
"94", "\<\"&\"\>", "\<\"0.034\"\>", "\<\"&\"\>", "\<\"5.09\"\>", \
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"\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", \
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"\<\"\\\\\\\\\"\>"},
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{"107", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^3B_1 (\\\\si \\\\ra \
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\\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>",
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{"107", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^3B_1 (\\\\sigma \
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\\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>",
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"99", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"2.77\"\>", "\<\"&\"\>", \
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"\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
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{"108", "\<\"&\"\>", "\<\"Cyanoacetylene\"\>", "\<\"&\"\>", \
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@ -56434,8 +56441,8 @@ n.d.$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>",
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"4", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"3.13\"\>", "\<\"&\"\>", \
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"\<\"NEVPT2/AVTZ\"\>", "\<\"&\"\>", "\<\"N\"\>", "\<\"\\\\\\\\\"\>"},
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{"149", "\<\"&\"\>", "\<\"Cyclopropene \"\>", "\<\"&\"\>", "\<\"$^1B_1\
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\[NonBreakingSpace] (\\\\si \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", \
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"\<\"V\"\>", "\<\"&\"\>",
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\[NonBreakingSpace] (\\\\sigma \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\
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\>", "\<\"&\"\>",
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"92", "\<\"&\"\>", "\<\"0.001\"\>", "\<\"&\"\>", "\<\"6.68\"\>", \
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||||
"\<\"&\"\>", "\<\"CCSDT/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", \
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"\<\"\\\\\\\\\"\>"},
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@ -56464,7 +56471,7 @@ n.d.$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>",
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\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
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\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
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\[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^3B_1\[NonBreakingSpace] \
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(\\\\si \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>",
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(\\\\sigma \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>",
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"98", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"6.45\"\>", "\<\"&\"\>", \
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"\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
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{"153", "\<\"&\"\>", "\<\"Cyclopropenone\"\>", "\<\"&\"\>", "\<\"$^1B_1\
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@ -56619,8 +56626,8 @@ n.d.$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>",
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"\<\"&\"\>", "\<\"CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]\"\>", "\<\"&\"\>", \
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"\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
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{"179", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^1B_2 \
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\[NonBreakingSpace] (\\\\si \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", \
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||||
"\<\"V\"\>", "\<\"&\"\>",
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||||
\[NonBreakingSpace] (\\\\sigma \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\
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||||
\>", "\<\"&\"\>",
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||||
"90", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"7.27\"\>", "\<\"&\"\>", \
|
||||
"\<\"CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", \
|
||||
"\<\"\\\\\\\\\"\>"},
|
||||
|
|
@ -56792,8 +56799,8 @@ n.d.$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>",
|
|||
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
||||
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
||||
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
||||
\[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^1\\\\Sigma_g^+ n.d.$\"\>", "\<\
|
||||
\"&\"\>", "\<\"R\"\>", "\<\"&\"\>",
|
||||
\[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^1\\\\Sigma_g^+ \
|
||||
(\\\\text{n.d.})$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>",
|
||||
"92", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"12.98\"\>", \
|
||||
"\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", \
|
||||
"\<\"\\\\\\\\\"\>"},
|
||||
|
|
@ -56803,7 +56810,7 @@ n.d.$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>",
|
|||
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
||||
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
||||
\[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^1\\\\Pi_u \[NonBreakingSpace] \
|
||||
n.d.$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>",
|
||||
(\\\\text{n.d.})$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>",
|
||||
"82", "\<\"&\"\>", "\<\"0.458\"\>", "\<\"&\"\>", "\<\"13.03\"\>", "\<\"&\
|
||||
\"\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
||||
{"205", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
|
||||
|
|
@ -56811,8 +56818,8 @@ n.d.$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>",
|
|||
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
||||
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
||||
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
||||
\[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^1\\\\Sigma_u^+ n.d.$\"\>", "\<\
|
||||
\"&\"\>", "\<\"R\"\>", "\<\"&\"\>",
|
||||
\[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^1\\\\Sigma_u^+ \
|
||||
(\\\\text{n.d.})$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>",
|
||||
"92", "\<\"&\"\>", "\<\"0.296\"\>", "\<\"&\"\>", "\<\"13.09\"\>", "\<\"&\
|
||||
\"\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
||||
{"206", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
|
||||
|
|
@ -56821,7 +56828,7 @@ n.d.$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>",
|
|||
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
||||
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
||||
\[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^1\\\\Pi_u\[NonBreakingSpace] \
|
||||
n.d.$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>",
|
||||
(\\\\text{n.d.})$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>",
|
||||
"87", "\<\"&\"\>", "\<\"0.\"\>", "\<\"&\"\>", "\<\"13.46\"\>", \
|
||||
"\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", \
|
||||
"\<\"\\\\\\\\\"\>"},
|
||||
|
|
@ -56972,8 +56979,8 @@ p3s\[NonBreakingSpace]$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>",
|
|||
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
||||
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
||||
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
||||
\[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^1B_1\[NonBreakingSpace] n.d.$\
|
||||
\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>",
|
||||
\[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^1B_1\[NonBreakingSpace] \
|
||||
(\\\\text{n.d.})$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>",
|
||||
"90", "\<\"&\"\>", "\<\"0.001\"\>", "\<\"&\"\>", "\<\"9.22\"\>", \
|
||||
"\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", \
|
||||
"\<\"\\\\\\\\\"\>"},
|
||||
|
|
@ -56990,8 +56997,9 @@ p3s\[NonBreakingSpace]$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>",
|
|||
{"225", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^1A_1\
|
||||
\[NonBreakingSpace] (\\\\text{double})$\"\>", "\<\"&\"\>", "\<\"V\"\>", \
|
||||
"\<\"&\"\>",
|
||||
"5", "\<\"&\"\>", "\<\"n.d.\"\>", "\<\"&\"\>", "\<\"10.35\"\>", "\<\"&\"\
|
||||
\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
||||
"5", "\<\"&\"\>", "\<\"(\\\\text{n.d.})\"\>", "\<\"&\"\>", \
|
||||
"\<\"10.35\"\>", "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", \
|
||||
"\<\"\\\\\\\\\"\>"},
|
||||
{"226", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
|
||||
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
||||
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
||||
|
|
@ -56999,8 +57007,8 @@ p3s\[NonBreakingSpace]$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>",
|
|||
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
||||
\[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^3A_2\[NonBreakingSpace] (n \\\
|
||||
\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>",
|
||||
"98", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"3.58\"\>", "\<\"&\"\>",
|
||||
"\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
||||
"98", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"3.58\"\>", "\<\"&\"\>", \
|
||||
"\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
||||
{"227", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
|
||||
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
||||
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
||||
|
|
@ -57042,8 +57050,8 @@ p3s\[NonBreakingSpace]$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>",
|
|||
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
||||
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
||||
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
||||
\[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^3B_1\[NonBreakingSpace] n.d.$\
|
||||
\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>",
|
||||
\[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^3B_1\[NonBreakingSpace] \
|
||||
(\\\\text{n.d.})$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>",
|
||||
"97", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"8.42\"\>", "\<\"&\"\>", \
|
||||
"\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
||||
{"232", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
|
||||
|
|
@ -57218,13 +57226,13 @@ p3s\[NonBreakingSpace]$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>",
|
|||
"\<\"V\"\>", "\<\"&\"\>",
|
||||
"98", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"6.30\"\>", "\<\"&\"\>", \
|
||||
"\<\"CCSDT/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
||||
{"260", "\<\"&\"\>", "\<\"HCCl\"\>", "\<\"&\"\>", "\<\"$^1A\\\" (\\\\si \
|
||||
\\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>",
|
||||
{"260", "\<\"&\"\>", "\<\"HCCl\"\>", "\<\"&\"\>", "\<\"$^1A\\\" \
|
||||
(\\\\sigma \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>",
|
||||
"94", "\<\"&\"\>", "\<\"0.003\"\>", "\<\"&\"\>", "\<\"1.98\"\>", \
|
||||
"\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", \
|
||||
"\<\"\\\\\\\\\"\>"},
|
||||
{"261", "\<\"&\"\>", "\<\"HCF\"\>", "\<\"&\"\>", "\<\"$^1A\\\" (\\\\si \\\
|
||||
\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>",
|
||||
{"261", "\<\"&\"\>", "\<\"HCF\"\>", "\<\"&\"\>", "\<\"$^1A\\\" (\\\\sigma \
|
||||
\\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>",
|
||||
"95", "\<\"&\"\>", "\<\"0.006\"\>", "\<\"&\"\>", "\<\"2.49\"\>", \
|
||||
"\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", \
|
||||
"\<\"\\\\\\\\\"\>"},
|
||||
|
|
@ -57289,8 +57297,8 @@ p3s\[NonBreakingSpace]$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>",
|
|||
"90", "\<\"&\"\>", "\<\"0.001\"\>", "\<\"&\"\>", "\<\"1.59\"\>", \
|
||||
"\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", \
|
||||
"\<\"\\\\\\\\\"\>"},
|
||||
{"274", "\<\"&\"\>", "\<\"HSiF\"\>", "\<\"&\"\>", "\<\"$^1A'' (\\\\si \\\
|
||||
\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>",
|
||||
{"274", "\<\"&\"\>", "\<\"HSiF\"\>", "\<\"&\"\>", "\<\"$^1A'' (\\\\sigma \
|
||||
\\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>",
|
||||
"93", "\<\"&\"\>", "\<\"0.024\"\>", "\<\"&\"\>", "\<\"3.05\"\>", \
|
||||
"\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", \
|
||||
"\<\"\\\\\\\\\"\>"},
|
||||
|
|
@ -57618,21 +57626,21 @@ p3s\[NonBreakingSpace]$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>",
|
|||
{"324", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^1B_{3u} \
|
||||
\[NonBreakingSpace] (\\\\pi \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", \
|
||||
"\<\"V\"\>", "\<\"&\"\>",
|
||||
"90", "\<\"&\"\>", "\<\"n.d.\"\>", "\<\"&\"\>", "\<\"6.19\"\>", "\<\"&\"\
|
||||
\>", "\<\"CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]\"\>", "\<\"&\"\>", "\<\
|
||||
\"N\"\>", "\<\"\\\\\\\\\"\>"},
|
||||
"90", "\<\"&\"\>", "\<\"(\\\\text{n.d.})\"\>", "\<\"&\"\>", \
|
||||
"\<\"6.19\"\>", "\<\"&\"\>", "\<\"CCSDT/6-31+G(d) + [CC3/AVTZ - \
|
||||
CC3/6-31+G(d)]\"\>", "\<\"&\"\>", "\<\"N\"\>", "\<\"\\\\\\\\\"\>"},
|
||||
{"325", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^1B_{1u} \
|
||||
\[NonBreakingSpace] (\\\\pi \\\\ra 3s)$\"\>", "\<\"&\"\>", "\<\"R\"\>", \
|
||||
"\<\"&\"\>",
|
||||
"91", "\<\"&\"\>", "\<\"n.d.\"\>", "\<\"&\"\>", "\<\"6.33\"\>", "\<\"&\"\
|
||||
\>", "\<\"CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]\"\>", "\<\"&\"\>", "\<\
|
||||
\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
||||
"91", "\<\"&\"\>", "\<\"(\\\\text{n.d.})\"\>", "\<\"&\"\>", \
|
||||
"\<\"6.33\"\>", "\<\"&\"\>", "\<\"CCSDT/6-31+G(d) + [CC3/AVTZ - \
|
||||
CC3/6-31+G(d)]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
||||
{"326", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^1B_{2u} \
|
||||
\[NonBreakingSpace] (\\\\pi \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", \
|
||||
"\<\"V\"\>", "\<\"&\"\>",
|
||||
"90", "\<\"&\"\>", "\<\"n.d.\"\>", "\<\"&\"\>", "\<\"6.42\"\>", "\<\"&\"\
|
||||
\>", "\<\"CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]\"\>", "\<\"&\"\>", "\<\
|
||||
\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
||||
"90", "\<\"&\"\>", "\<\"(\\\\text{n.d.})\"\>", "\<\"&\"\>", \
|
||||
"\<\"6.42\"\>", "\<\"&\"\>", "\<\"CCSDT/6-31+G(d) + [CC3/AVTZ - \
|
||||
CC3/6-31+G(d)]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
||||
{"327", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^1B_{1g} \
|
||||
\[NonBreakingSpace] (\\\\pi \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", \
|
||||
"\<\"V\"\>", "\<\"&\"\>",
|
||||
|
|
@ -57699,8 +57707,8 @@ p3s\[NonBreakingSpace]$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>",
|
|||
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
||||
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
||||
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
|
||||
\[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^1A' \[NonBreakingSpace] n.d.$\
|
||||
\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>",
|
||||
\[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^1A' \[NonBreakingSpace] \
|
||||
(\\\\text{n.d.})$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>",
|
||||
"90", "\<\"&\"\>", "\<\"0.006\"\>", "\<\"&\"\>", "\<\"6.29\"\>", \
|
||||
"\<\"&\"\>", "\<\"CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]\"\>", "\<\"&\"\>", \
|
||||
"\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
||||
|
|
@ -57745,8 +57753,8 @@ p3s\[NonBreakingSpace]$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>",
|
|||
"\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", \
|
||||
"\<\"\\\\\\\\\"\>"},
|
||||
{"345", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^1A' \
|
||||
\[NonBreakingSpace] n.d.$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>",
|
||||
"92", "\<\"&\"\>", "\<\"0.038\"\>", "\<\"&\"\>", "\<\"6.27\"\>", \
|
||||
\[NonBreakingSpace] (\\\\text{n.d.})$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\
|
||||
\"\>", "92", "\<\"&\"\>", "\<\"0.038\"\>", "\<\"&\"\>", "\<\"6.27\"\>", \
|
||||
"\<\"&\"\>", "\<\"CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]\"\>", "\<\"&\"\>", \
|
||||
"\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
||||
{"346", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^3A'' \
|
||||
|
|
@ -57762,9 +57770,9 @@ p3s\[NonBreakingSpace]$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>",
|
|||
{"348", "\<\"&\"\>", "\<\"Octatetraene\"\>", "\<\"&\"\>", "\<\"$^1B_u \
|
||||
\[NonBreakingSpace] (\\\\pi \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", \
|
||||
"\<\"V\"\>", "\<\"&\"\>",
|
||||
"91", "\<\"&\"\>", "\<\"n.d.\"\>", "\<\"&\"\>", "\<\"4.78\"\>", "\<\"&\"\
|
||||
\>", "\<\"CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]\"\>", "\<\"&\"\>", "\<\
|
||||
\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
||||
"91", "\<\"&\"\>", "\<\"(\\\\text{n.d.})\"\>", "\<\"&\"\>", \
|
||||
"\<\"4.78\"\>", "\<\"&\"\>", "\<\"CCSDT/6-31+G(d) + [CC3/AVTZ - \
|
||||
CC3/6-31+G(d)]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
||||
{"349", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^1A_g (\\\\pi \\\\ra \
|
||||
\\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>",
|
||||
"63", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"4.90\"\>", "\<\"&\"\>", \
|
||||
|
|
@ -58189,23 +58197,23 @@ p3s\[NonBreakingSpace]$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>",
|
|||
"97", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"5.91\"\>", "\<\"&\"\>", \
|
||||
"\<\"CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\
|
||||
\\\\\\\\\"\>"},
|
||||
{"422", "\<\"&\"\>", "\<\"SiCl2\"\>", "\<\"&\"\>", "\<\"$^1B_1 (\\\\si \\\
|
||||
\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>",
|
||||
{"422", "\<\"&\"\>", "\<\"SiCl2\"\>", "\<\"&\"\>", "\<\"$^1B_1 (\\\\sigma \
|
||||
\\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>",
|
||||
"92", "\<\"&\"\>", "\<\"0.031\"\>", "\<\"&\"\>", "\<\"3.91\"\>", \
|
||||
"\<\"&\"\>", "\<\"exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]\"\>", "\<\"&\"\>", "\
|
||||
\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
||||
{"423", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^3B_1 (\\\\si \\\\ra \
|
||||
\\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>",
|
||||
{"423", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^3B_1 (\\\\sigma \
|
||||
\\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>",
|
||||
"98", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"2.48\"\>", "\<\"&\"\>", \
|
||||
"\<\"CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]\"\>", "\<\"&\"\>", "\<\
|
||||
\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
||||
{"424", "\<\"&\"\>", "\<\"Silylidene\"\>", "\<\"&\"\>", "\<\"$^1A_2 n.d.$\
|
||||
\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>",
|
||||
{"424", "\<\"&\"\>", "\<\"Silylidene\"\>", "\<\"&\"\>", "\<\"$^1A_2 \
|
||||
(\\\\text{n.d.})$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>",
|
||||
"92", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"2.11\"\>", "\<\"&\"\>", \
|
||||
"\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
|
||||
{"425", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^1B_2 \
|
||||
\[NonBreakingSpace] n.d.$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>",
|
||||
"88", "\<\"&\"\>", "\<\"0.033\"\>", "\<\"&\"\>", "\<\"3.78\"\>", \
|
||||
\[NonBreakingSpace] (\\\\text{n.d.})$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\
|
||||
\"\>", "88", "\<\"&\"\>", "\<\"0.033\"\>", "\<\"&\"\>", "\<\"3.78\"\>", \
|
||||
"\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", \
|
||||
"\<\"\\\\\\\\\"\>"},
|
||||
{"426", "\<\"&\"\>", "\<\"Streptocyanine-1\"\>", "\<\"&\"\>", "\<\"$^1B_2 \
|
||||
|
|
@ -58703,10 +58711,12 @@ p3s\[NonBreakingSpace]$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>",
|
|||
3.8147031073146544`*^9, 3.814706294769677*^9, 3.814706419536859*^9,
|
||||
3.814771737465931*^9, 3.814893598598618*^9, {3.814893725336999*^9,
|
||||
3.814893790251175*^9}, 3.8148938795898933`*^9, 3.814893996310093*^9,
|
||||
3.814894087271673*^9, 3.8149496998058977`*^9, 3.814956300247856*^9},
|
||||
3.814894087271673*^9, 3.8149496998058977`*^9, 3.814956300247856*^9,
|
||||
3.815065230222519*^9, 3.815065273468195*^9, 3.815065433782279*^9,
|
||||
3.815065500842073*^9, 3.8150655565634127`*^9},
|
||||
CellLabel->
|
||||
"Out[32]//TableForm=",ExpressionUUID->"efa1dc74-beba-4570-b2d7-\
|
||||
a5b976e775f0"]
|
||||
"Out[21]//TableForm=",ExpressionUUID->"dab00f85-9905-47fc-bbc0-\
|
||||
6be7ca9450fa"]
|
||||
}, Open ]],
|
||||
|
||||
Cell[BoxData[
|
||||
|
|
@ -172029,91 +172039,91 @@ Cell[2425369, 55419, 843, 11, 34, "Output",ExpressionUUID->"934e39ad-4d24-4087-9
|
|||
}, Closed]],
|
||||
Cell[CellGroupData[{
|
||||
Cell[2426261, 55436, 147, 3, 72, "Title",ExpressionUUID->"447672ea-c2b2-4cac-8772-e9676f253702"],
|
||||
Cell[2426411, 55441, 2514, 45, 241, "Input",ExpressionUUID->"1429512e-aef2-479c-943f-5fc9e5dd82f2"],
|
||||
Cell[2426411, 55441, 2809, 51, 262, "Input",ExpressionUUID->"1429512e-aef2-479c-943f-5fc9e5dd82f2"],
|
||||
Cell[CellGroupData[{
|
||||
Cell[2428950, 55490, 3027, 63, 283, "Input",ExpressionUUID->"d31f3186-4c9d-404c-a9f2-e83fcd651df4"],
|
||||
Cell[2431980, 55555, 188245, 3153, 9026, "Output",ExpressionUUID->"efa1dc74-beba-4570-b2d7-a5b976e775f0"]
|
||||
Cell[2429245, 55496, 3027, 63, 283, "Input",ExpressionUUID->"d31f3186-4c9d-404c-a9f2-e83fcd651df4"],
|
||||
Cell[2432275, 55561, 188696, 3157, 9026, "Output",ExpressionUUID->"dab00f85-9905-47fc-bbc0-6be7ca9450fa"]
|
||||
}, Open ]],
|
||||
Cell[2620240, 58711, 445, 12, 30, "Input",ExpressionUUID->"f98303e9-efc2-4999-8143-4e4f4cf2c50a"],
|
||||
Cell[2620688, 58725, 2588, 71, 94, "Input",ExpressionUUID->"b82435a6-83ab-4d46-af5d-4403860c8082"],
|
||||
Cell[2623279, 58798, 1318, 37, 52, "Input",ExpressionUUID->"f0bffb1f-d37e-4584-b2f7-6e975aaa6f24"],
|
||||
Cell[2624600, 58837, 1281, 36, 52, "Input",ExpressionUUID->"1aed03dd-d833-4a82-a75a-d2c17be06c4b"],
|
||||
Cell[2625884, 58875, 1342, 37, 52, "Input",ExpressionUUID->"687fcc10-70d2-4bf2-a293-ef6edfad5c9d"],
|
||||
Cell[2620986, 58721, 445, 12, 30, "Input",ExpressionUUID->"f98303e9-efc2-4999-8143-4e4f4cf2c50a"],
|
||||
Cell[2621434, 58735, 2588, 71, 94, "Input",ExpressionUUID->"b82435a6-83ab-4d46-af5d-4403860c8082"],
|
||||
Cell[2624025, 58808, 1318, 37, 52, "Input",ExpressionUUID->"f0bffb1f-d37e-4584-b2f7-6e975aaa6f24"],
|
||||
Cell[2625346, 58847, 1281, 36, 52, "Input",ExpressionUUID->"1aed03dd-d833-4a82-a75a-d2c17be06c4b"],
|
||||
Cell[2626630, 58885, 1342, 37, 52, "Input",ExpressionUUID->"687fcc10-70d2-4bf2-a293-ef6edfad5c9d"],
|
||||
Cell[CellGroupData[{
|
||||
Cell[2627251, 58916, 173, 3, 54, "Subsection",ExpressionUUID->"947a5833-004f-499a-845a-2a045605a612"],
|
||||
Cell[2627997, 58926, 173, 3, 54, "Subsection",ExpressionUUID->"947a5833-004f-499a-845a-2a045605a612"],
|
||||
Cell[CellGroupData[{
|
||||
Cell[2627449, 58923, 4583, 106, 241, "Input",ExpressionUUID->"b73efe31-3b91-419f-b2a7-413de6fa1e29"],
|
||||
Cell[2632035, 59031, 502379, 9381, 70, "Output",ExpressionUUID->"65630379-4bf5-4db0-988c-4f6c6f753b2e"]
|
||||
Cell[2628195, 58933, 4583, 106, 241, "Input",ExpressionUUID->"b73efe31-3b91-419f-b2a7-413de6fa1e29"],
|
||||
Cell[2632781, 59041, 502379, 9381, 70, "Output",ExpressionUUID->"65630379-4bf5-4db0-988c-4f6c6f753b2e"]
|
||||
}, Open ]]
|
||||
}, Closed]],
|
||||
Cell[CellGroupData[{
|
||||
Cell[3134463, 68418, 156, 3, 38, "Subsection",ExpressionUUID->"7edfe41e-4d43-4657-a05d-b8b99f135bdb"],
|
||||
Cell[3135209, 68428, 156, 3, 38, "Subsection",ExpressionUUID->"7edfe41e-4d43-4657-a05d-b8b99f135bdb"],
|
||||
Cell[CellGroupData[{
|
||||
Cell[3134644, 68425, 4908, 112, 241, "Input",ExpressionUUID->"702a8f10-379b-4f1e-98ce-d12aed002511"],
|
||||
Cell[3139555, 68539, 530059, 10248, 70, "Output",ExpressionUUID->"b557ce04-ad1c-4b09-8d7a-fdacd256c93f"]
|
||||
Cell[3135390, 68435, 4908, 112, 241, "Input",ExpressionUUID->"702a8f10-379b-4f1e-98ce-d12aed002511"],
|
||||
Cell[3140301, 68549, 530059, 10248, 70, "Output",ExpressionUUID->"b557ce04-ad1c-4b09-8d7a-fdacd256c93f"]
|
||||
}, Open ]]
|
||||
}, Closed]],
|
||||
Cell[CellGroupData[{
|
||||
Cell[3669663, 78793, 178, 3, 38, "Subsection",ExpressionUUID->"17ee5490-720d-4486-980e-abb850972a9d"],
|
||||
Cell[3670409, 78803, 178, 3, 38, "Subsection",ExpressionUUID->"17ee5490-720d-4486-980e-abb850972a9d"],
|
||||
Cell[CellGroupData[{
|
||||
Cell[3669866, 78800, 4903, 111, 241, "Input",ExpressionUUID->"62bd62d0-f6de-4b4e-a457-cdf73625437f"],
|
||||
Cell[3674772, 78913, 527205, 10181, 70, "Output",ExpressionUUID->"5cb157b2-8c53-4c47-8726-806b5329bab5"]
|
||||
Cell[3670612, 78810, 4903, 111, 241, "Input",ExpressionUUID->"62bd62d0-f6de-4b4e-a457-cdf73625437f"],
|
||||
Cell[3675518, 78923, 527205, 10181, 70, "Output",ExpressionUUID->"5cb157b2-8c53-4c47-8726-806b5329bab5"]
|
||||
}, Open ]]
|
||||
}, Closed]],
|
||||
Cell[CellGroupData[{
|
||||
Cell[4202026, 89100, 205, 4, 38, "Subsection",ExpressionUUID->"31132c7d-ed8c-4946-8e3a-b95023a6815a"],
|
||||
Cell[4202772, 89110, 205, 4, 38, "Subsection",ExpressionUUID->"31132c7d-ed8c-4946-8e3a-b95023a6815a"],
|
||||
Cell[CellGroupData[{
|
||||
Cell[4202256, 89108, 4920, 112, 241, "Input",ExpressionUUID->"21081a21-239a-4375-b255-4d293d041b0e"],
|
||||
Cell[4207179, 89222, 570541, 11400, 70, "Output",ExpressionUUID->"917e3b9e-47f9-4aa7-899c-083495e142f1"]
|
||||
Cell[4203002, 89118, 4920, 112, 241, "Input",ExpressionUUID->"21081a21-239a-4375-b255-4d293d041b0e"],
|
||||
Cell[4207925, 89232, 570541, 11400, 70, "Output",ExpressionUUID->"917e3b9e-47f9-4aa7-899c-083495e142f1"]
|
||||
}, Open ]]
|
||||
}, Closed]],
|
||||
Cell[CellGroupData[{
|
||||
Cell[4777769, 100628, 206, 4, 38, "Subsection",ExpressionUUID->"8efce906-a4c6-475d-952c-ab5aa638bee9"],
|
||||
Cell[4778515, 100638, 206, 4, 38, "Subsection",ExpressionUUID->"8efce906-a4c6-475d-952c-ab5aa638bee9"],
|
||||
Cell[CellGroupData[{
|
||||
Cell[4778000, 100636, 4924, 112, 241, "Input",ExpressionUUID->"e5597ec3-589b-461c-bea4-ee8b5d1684a9"],
|
||||
Cell[4782927, 100750, 473486, 9025, 805, "Output",ExpressionUUID->"794377c4-6654-4e7f-91e1-ee2dc6447a4f"]
|
||||
Cell[4778746, 100646, 4924, 112, 241, "Input",ExpressionUUID->"e5597ec3-589b-461c-bea4-ee8b5d1684a9"],
|
||||
Cell[4783673, 100760, 473486, 9025, 805, "Output",ExpressionUUID->"794377c4-6654-4e7f-91e1-ee2dc6447a4f"]
|
||||
}, Open ]]
|
||||
}, Closed]],
|
||||
Cell[CellGroupData[{
|
||||
Cell[5256462, 109781, 180, 3, 38, "Subsection",ExpressionUUID->"0b849e9c-7517-4db9-a138-e51bf67c48c0"],
|
||||
Cell[5257208, 109791, 180, 3, 38, "Subsection",ExpressionUUID->"0b849e9c-7517-4db9-a138-e51bf67c48c0"],
|
||||
Cell[CellGroupData[{
|
||||
Cell[5256667, 109788, 4899, 111, 241, "Input",ExpressionUUID->"5c8e397c-6e69-4d90-acb3-4352d95fac19"],
|
||||
Cell[5261569, 109901, 508768, 9606, 805, "Output",ExpressionUUID->"3168ac7c-307c-4510-b9d2-40a24fc9a90d"]
|
||||
Cell[5257413, 109798, 4899, 111, 241, "Input",ExpressionUUID->"5c8e397c-6e69-4d90-acb3-4352d95fac19"],
|
||||
Cell[5262315, 109911, 508768, 9606, 805, "Output",ExpressionUUID->"3168ac7c-307c-4510-b9d2-40a24fc9a90d"]
|
||||
}, Open ]]
|
||||
}, Closed]],
|
||||
Cell[CellGroupData[{
|
||||
Cell[5770386, 119513, 178, 3, 38, "Subsection",ExpressionUUID->"61a1c065-8fd3-4678-8f14-2cc90265169b"],
|
||||
Cell[5771132, 119523, 178, 3, 38, "Subsection",ExpressionUUID->"61a1c065-8fd3-4678-8f14-2cc90265169b"],
|
||||
Cell[CellGroupData[{
|
||||
Cell[5770589, 119520, 5120, 116, 241, "Input",ExpressionUUID->"f1303fa6-3b97-4274-888e-f4b2751e2bb7"],
|
||||
Cell[5775712, 119638, 479160, 9418, 805, "Output",ExpressionUUID->"45390d85-7888-44a0-b85b-3c61462cd4c6"]
|
||||
Cell[5771335, 119530, 5120, 116, 241, "Input",ExpressionUUID->"f1303fa6-3b97-4274-888e-f4b2751e2bb7"],
|
||||
Cell[5776458, 119648, 479160, 9418, 805, "Output",ExpressionUUID->"45390d85-7888-44a0-b85b-3c61462cd4c6"]
|
||||
}, Open ]]
|
||||
}, Closed]],
|
||||
Cell[CellGroupData[{
|
||||
Cell[6254921, 129062, 178, 3, 38, "Subsection",ExpressionUUID->"93d6d15d-cbac-4221-ab37-0a18318e3f41"],
|
||||
Cell[6255667, 129072, 178, 3, 38, "Subsection",ExpressionUUID->"93d6d15d-cbac-4221-ab37-0a18318e3f41"],
|
||||
Cell[CellGroupData[{
|
||||
Cell[6255124, 129069, 4903, 111, 241, "Input",ExpressionUUID->"608d92bf-6012-425a-994a-a972c6ebbc71"],
|
||||
Cell[6260030, 129182, 546534, 10597, 805, "Output",ExpressionUUID->"5ba39e5b-0229-42e8-8430-668d37a85120"]
|
||||
Cell[6255870, 129079, 4903, 111, 241, "Input",ExpressionUUID->"608d92bf-6012-425a-994a-a972c6ebbc71"],
|
||||
Cell[6260776, 129192, 546534, 10597, 805, "Output",ExpressionUUID->"5ba39e5b-0229-42e8-8430-668d37a85120"]
|
||||
}, Open ]]
|
||||
}, Closed]],
|
||||
Cell[CellGroupData[{
|
||||
Cell[6806613, 139785, 178, 3, 38, "Subsection",ExpressionUUID->"fc31bb51-56ce-494c-b302-482813b5f80a"],
|
||||
Cell[6807359, 139795, 178, 3, 38, "Subsection",ExpressionUUID->"fc31bb51-56ce-494c-b302-482813b5f80a"],
|
||||
Cell[CellGroupData[{
|
||||
Cell[6806816, 139792, 4903, 111, 241, "Input",ExpressionUUID->"30e818ba-2fa7-47be-99d2-088e3d802736"],
|
||||
Cell[6811722, 139905, 519433, 10031, 805, "Output",ExpressionUUID->"5c4a6dcd-5423-44bb-a146-4ed582b47666"]
|
||||
Cell[6807562, 139802, 4903, 111, 241, "Input",ExpressionUUID->"30e818ba-2fa7-47be-99d2-088e3d802736"],
|
||||
Cell[6812468, 139915, 519433, 10031, 805, "Output",ExpressionUUID->"5c4a6dcd-5423-44bb-a146-4ed582b47666"]
|
||||
}, Open ]]
|
||||
}, Closed]],
|
||||
Cell[CellGroupData[{
|
||||
Cell[7331204, 149942, 206, 4, 38, "Subsection",ExpressionUUID->"e65e35be-8485-4c46-bc48-a2cb7b716990"],
|
||||
Cell[7331950, 149952, 206, 4, 38, "Subsection",ExpressionUUID->"e65e35be-8485-4c46-bc48-a2cb7b716990"],
|
||||
Cell[CellGroupData[{
|
||||
Cell[7331435, 149950, 4924, 112, 241, "Input",ExpressionUUID->"56ac9e95-3c22-4d30-a355-28bb1a07eab0"],
|
||||
Cell[7336362, 150064, 529426, 10350, 805, "Output",ExpressionUUID->"24d005a6-62ee-4ed5-bc41-b14f0a444f12"]
|
||||
Cell[7332181, 149960, 4924, 112, 241, "Input",ExpressionUUID->"56ac9e95-3c22-4d30-a355-28bb1a07eab0"],
|
||||
Cell[7337108, 150074, 529426, 10350, 805, "Output",ExpressionUUID->"24d005a6-62ee-4ed5-bc41-b14f0a444f12"]
|
||||
}, Open ]]
|
||||
}, Closed]],
|
||||
Cell[CellGroupData[{
|
||||
Cell[7865837, 160420, 208, 4, 38, "Subsection",ExpressionUUID->"1e7d83f6-32fb-410d-ac55-3d6e03a81568"],
|
||||
Cell[7866583, 160430, 208, 4, 38, "Subsection",ExpressionUUID->"1e7d83f6-32fb-410d-ac55-3d6e03a81568"],
|
||||
Cell[CellGroupData[{
|
||||
Cell[7866070, 160428, 4924, 112, 241, "Input",ExpressionUUID->"c517bc09-19b4-4afd-9f61-1d18ce757c5a"],
|
||||
Cell[7870997, 160542, 552423, 10769, 805, "Output",ExpressionUUID->"fa252f51-ea0e-4bab-a3d6-ecf25d4eae4a"]
|
||||
Cell[7866816, 160438, 4924, 112, 241, "Input",ExpressionUUID->"c517bc09-19b4-4afd-9f61-1d18ce757c5a"],
|
||||
Cell[7871743, 160552, 552423, 10769, 805, "Output",ExpressionUUID->"fa252f51-ea0e-4bab-a3d6-ecf25d4eae4a"]
|
||||
}, Open ]]
|
||||
}, Closed]]
|
||||
}, Open ]]
|
||||
|
|
|
|||
878
Data/TBE.dat
878
Data/TBE.dat
|
|
@ -1,45 +1,45 @@
|
|||
1 & Acetaldehyde & $^1A'' (n \ra \pi^*)$ & V & 91 & 0. & 4.31 & exFCI/AVTZ & Y \\
|
||||
2 & & $^3A'' (n \ra \pi^*)$ & V & 97 & & 3.97 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
3 & Acetone & $^1A_2 (n \ra \pi^*)$ & V & 91 & & 4.47 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
4 & & $^1B_2 (n \ra 3s)$ & R & 90 & 0. & 6.46 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
5 & & $^1A_2 (n \ra 3p)$ & R & 90 & & 7.47 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
6 & & $^1A_1 (n \ra 3p)$ & R & 90 & 0.004 & 7.51 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
7 & & $^1B_2 (n \ra 3p)$ & R & 91 & 0.029 & 7.62 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
8 & & $^3A_2 (n \ra \pi^*)$ & V & 97 & & 4.13 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
9 & & $^3A_1 (\pi \ra \pi^*)$ & V & 98 & & 6.25 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
10 & Acetylene & $^1\Sigma_u^- (\pi \ra \pi^*)$ & V & 96 & & 7.10 & exFCI/AVTZ & Y \\
|
||||
11 & & $^1\Delta_u (\pi \ra \pi^*)$ & V & 93 & & 7.44 & exFCI/AVTZ & Y \\
|
||||
12 & & $^3\Sigma_u^+ (\pi \ra \pi^*)$ & V & 99 & & 5.53 & exFCI/AVTZ & Y \\
|
||||
13 & & $^3\Delta_u (\pi \ra \pi^*)$ & V & 99 & & 6.40 & exFCI/AVTZ & Y \\
|
||||
14 & & $^3\Sigma_u^- (\pi \ra \pi^*)$ & V & 98 & & 7.08 & exFCI/AVTZ & Y \\
|
||||
15 & & $^1A_u [F] (\pi \ra \pi^*)$ & V & 95 & & 3.64 & exFCI/AVTZ & Y \\
|
||||
16 & & $^1A_2 [F] (\pi \ra \pi^*)$ & V & 95 & & 3.85 & exFCI/AVTZ & Y \\
|
||||
17 & Acrolein & $^1A'' (n \ra \pi^*)$ & V & 87 & 0. & 3.78 & exFCI/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
18 & & $^1A' (\pi \ra \pi^*)$ & V & 91 & 0.344 & 6.69 & CCSDT/AVTZ & Y \\
|
||||
19 & & $^1A'' (n \ra \pi^*)$ & V & 79 & 0. & 6.72 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N \\
|
||||
20 & & $^1A' (n \ra 3s)$ & R & 89 & 0.109 & 7.08 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
21 & & $^1A' (\text{double})$ & V & 75 & n.d. & 7.87 & exFCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
22 & & $^3A'' (n \ra \pi^*)$ & V & 97 & & 3.51 & exFCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
23 & & $^3A' (\pi \ra \pi^*)$ & V & 98 & & 3.94 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
24 & & $^3A' (\pi \ra \pi^*)$ & V & 98 & & 6.18 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
25 & & $^3A'' (n \ra \pi^*)$ & V & 92 & & 6.54 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N \\
|
||||
26 & Ammonia & $^1A_2 (n \ra 3s)$ & R & 93 & 0.086 & 6.59 & exFCI/AVTZ & Y \\
|
||||
27 & & $^1E (n \ra 3p)$ & R & 93 & 0.006 & 8.16 & exFCI/AVTZ & Y \\
|
||||
28 & & $^1A_1 (n \ra 3p)$ & R & 94 & 0.003 & 9.33 & exFCI/AVTZ & Y \\
|
||||
29 & & $^1A_2 (n \ra 3s)$ & R & 93 & 0.008 & 9.96 & exFCI/AVTZ & Y \\
|
||||
30 & & $^3A_2 (n \ra 3s)$ & R & 98 & & 6.31 & exFCI/AVTZ & Y \\
|
||||
1 & Acetaldehyde & $^1A'' (n \ra \pi^*)$ & V & 91 & 0. & 4.31 & FCI/AVTZ & Y \\
|
||||
2 & & $^3A'' (n \ra \pi^*)$ & V & 97 & & 3.97 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
3 & Acetone & $^1A_2 (n \ra \pi^*)$ & V & 91 & & 4.47 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
4 & & $^1B_2 (n \ra 3s)$ & R & 90 & 0. & 6.46 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
5 & & $^1A_2 (n \ra 3p)$ & R & 90 & & 7.47 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
6 & & $^1A_1 (n \ra 3p)$ & R & 90 & 0.004 & 7.51 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
7 & & $^1B_2 (n \ra 3p)$ & R & 91 & 0.029 & 7.62 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
8 & & $^3A_2 (n \ra \pi^*)$ & V & 97 & & 4.13 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
9 & & $^3A_1 (\pi \ra \pi^*)$ & V & 98 & & 6.25 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
10 & Acetylene & $^1\Sigma_u^- (\pi \ra \pi^*)$ & V & 96 & & 7.10 & FCI/AVTZ & Y \\
|
||||
11 & & $^1\Delta_u (\pi \ra \pi^*)$ & V & 93 & & 7.44 & FCI/AVTZ & Y \\
|
||||
12 & & $^3\Sigma_u^+ (\pi \ra \pi^*)$ & V & 99 & & 5.53 & FCI/AVTZ & Y \\
|
||||
13 & & $^3\Delta_u (\pi \ra \pi^*)$ & V & 99 & & 6.40 & FCI/AVTZ & Y \\
|
||||
14 & & $^3\Sigma_u^- (\pi \ra \pi^*)$ & V & 98 & & 7.08 & FCI/AVTZ & Y \\
|
||||
15 & & $^1A_u [F] (\pi \ra \pi^*)$ & V & 95 & & 3.64 & FCI/AVTZ & Y \\
|
||||
16 & & $^1A_2 [F] (\pi \ra \pi^*)$ & V & 95 & & 3.85 & FCI/AVTZ & Y \\
|
||||
17 & Acrolein & $^1A'' (n \ra \pi^*)$ & V & 87 & 0. & 3.78 & FCI/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
18 & & $^1A' (\pi \ra \pi^*)$ & V & 91 & 0.344 & 6.69 & CCSDT/AVTZ & Y \\
|
||||
19 & & $^1A'' (n \ra \pi^*)$ & V & 79 & 0. & 6.72 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N \\
|
||||
20 & & $^1A' (n \ra 3s)$ & R & 89 & 0.109 & 7.08 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
21 & & $^1A' (\text{double})$ & V & 75 & (\text{n.d.}) & 7.87 & FCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
22 & & $^3A'' (n \ra \pi^*)$ & V & 97 & & 3.51 & FCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
23 & & $^3A' (\pi \ra \pi^*)$ & V & 98 & & 3.94 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
24 & & $^3A' (\pi \ra \pi^*)$ & V & 98 & & 6.18 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
25 & & $^3A'' (n \ra \pi^*)$ & V & 92 & & 6.54 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N \\
|
||||
26 & Ammonia & $^1A_2 (n \ra 3s)$ & R & 93 & 0.086 & 6.59 & FCI/AVTZ & Y \\
|
||||
27 & & $^1E (n \ra 3p)$ & R & 93 & 0.006 & 8.16 & FCI/AVTZ & Y \\
|
||||
28 & & $^1A_1 (n \ra 3p)$ & R & 94 & 0.003 & 9.33 & FCI/AVTZ & Y \\
|
||||
29 & & $^1A_2 (n \ra 3s)$ & R & 93 & 0.008 & 9.96 & FCI/AVTZ & Y \\
|
||||
30 & & $^3A_2 (n \ra 3s)$ & R & 98 & & 6.31 & FCI/AVTZ & Y \\
|
||||
31 & Aza-naphthalene & $^1B_{3g} (n \ra \pi^*)$ & V & 88 & & 3.14 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
32 & & $^1B_{2u} (\pi \ra \pi^*)$ & V & 86 & 0.190 & 4.28 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
33 & & $^1B_{1u} (n \ra \pi^*)$ & V & 88 & n.d. & 4.34 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
34 & & $^1B_{2g} (n \ra \pi^*)$ & V & 87 & & 4.55 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
35 & & $^1B_{2g} (n \ra \pi^*)$ & V & 84 & & 4.89 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
36 & & $^1B_{1u} (n \ra \pi^*)$ & V & 82 & n.d. & 5.24 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N \\
|
||||
33 & & $^1B_{1u} (n \ra \pi^*)$ & V & 88 & (\text{n.d.}) & 4.34 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
34 & & $^1B_{2g} (n \ra \pi^*)$ & V & 87 & & 4.55 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
35 & & $^1B_{2g} (n \ra \pi^*)$ & V & 84 & & 4.89 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
36 & & $^1B_{1u} (n \ra \pi^*)$ & V & 82 & (\text{n.d.}) & 5.24 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N \\
|
||||
37 & & $^1A_u (n \ra \pi^*)$ & V & 83 & & 5.34 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
38 & & $^1B_{3u} (\pi \ra \pi^*)$ & V & 88 & 0.028 & 5.68 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N \\
|
||||
39 & & $^1A_g (\pi \ra \pi^*)$ & V & 85 & & 5.80 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
40 & & $^1A_u (n \ra \pi^*)$ & V & 84 & & 5.92 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
41 & & $^1A_g (n \ra 3s)$ & R & 90 & & 6.50 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
42 & & $^3B_{3g} (n \ra \pi^*)$ & V & 96 & & 2.82 & CC3/AVTZ & N \\
|
||||
42 & & $^3B_{3g} (n \ra \pi^*)$ & V & 96 & & 2.82 & CC3/AVTZ & N \\
|
||||
43 & & $^3B_{2u} (\pi \ra \pi^*)$ & V & 97 & & 3.67 & CC3/AVTZ & N \\
|
||||
44 & & $^3B_{3u} (\pi \ra \pi^*)$ & V & 97 & & 3.75 & CC3/AVTZ & N \\
|
||||
45 & & $^3B_{1u} (n \ra \pi^*)$ & V & 97 & & 3.77 & CC3/AVTZ & N \\
|
||||
|
|
@ -47,87 +47,87 @@
|
|||
47 & & $^3B_{2g} (n \ra \pi^*)$ & V & 95 & & 4.61 & CC3/AVTZ & N \\
|
||||
48 & & $^3B_{3u} (\pi \ra \pi^*)$ & V & 96 & & 4.75 & CC3/AVTZ & N \\
|
||||
49 & & $^3A_u (n \ra \pi^*)$ & V & 96 & & 4.87 & CC3/AVTZ & N \\
|
||||
50 & Beryllium & $^1D (\text{double})$ & R & 32 & & 7.15 & exFCI/AVTZ & Y \\
|
||||
51 & Benzene & $^1B_{2u} (\pi \ra \pi^*)$ & V & 86 & & 5.06 & CCSDT/AVTZ & Y \\
|
||||
52 & & $^1B_{1u} (\pi \ra \pi^*)$ & V & 92 & & 6.45 & CCSDT/AVTZ & Y \\
|
||||
53 & & $^1E_{1g} (\pi \ra 3s)$ & R & 92 & & 6.52 & CCSDT/AVTZ & Y \\
|
||||
54 & & $^1A_{2u} (\pi \ra 3p)$ & R & 93 & 0.066 & 7.08 & CCSDT/AVTZ & Y \\
|
||||
55 & & $^1E_{2u} (\pi \ra 3p)$ & R & 92 & & 7.15 & CCSDT/AVTZ & Y \\
|
||||
56 & & $^1E_{2g} (\pi \ra \pi^*)$ & V & 73 & & 8.28 & exFCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
57 & & $^1A_{1g} (\text{double})$ & V & IntegerPart["n.d."] & & 10.55 & XMS-CASPT2/AVTZ & N \\
|
||||
58 & & $^3B_{1u} (\pi \ra \pi^*)$ & V & 98 & & 4.16 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
59 & & $^3E_{1u} (\pi \ra \pi^*)$ & V & 97 & & 4.85 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
60 & & $^3B_{2u} (\pi \ra \pi^*)$ & V & 98 & & 5.81 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
61 & Benzoquinone & $^1B_{1g} (n \ra \pi^*)$ & V & 85 & & 2.82 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
50 & Beryllium & $^1D (\text{double})$ & R & 32 & & 7.15 & FCI/AVTZ & Y \\
|
||||
51 & Benzene & $^1B_{2u} (\pi \ra \pi^*)$ & V & 86 & & 5.06 & CCSDT/AVTZ & Y \\
|
||||
52 & & $^1B_{1u} (\pi \ra \pi^*)$ & V & 92 & & 6.45 & CCSDT/AVTZ & Y \\
|
||||
53 & & $^1E_{1g} (\pi \ra 3s)$ & R & 92 & & 6.52 & CCSDT/AVTZ & Y \\
|
||||
54 & & $^1A_{2u} (\pi \ra 3p)$ & R & 93 & 0.066 & 7.08 & CCSDT/AVTZ & Y \\
|
||||
55 & & $^1E_{2u} (\pi \ra 3p)$ & R & 92 & & 7.15 & CCSDT/AVTZ & Y \\
|
||||
56 & & $^1E_{2g} (\pi \ra \pi^*)$ & V & 73 & & 8.28 & FCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
57 & & $^1A_{1g} (\text{double})$ & V & IntegerPart["(\\text{n.d.})"] & & 10.55 & XMS-CASPT2/AVTZ & N \\
|
||||
58 & & $^3B_{1u} (\pi \ra \pi^*)$ & V & 98 & & 4.16 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
59 & & $^3E_{1u} (\pi \ra \pi^*)$ & V & 97 & & 4.85 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
60 & & $^3B_{2u} (\pi \ra \pi^*)$ & V & 98 & & 5.81 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
61 & Benzoquinone & $^1B_{1g} (n \ra \pi^*)$ & V & 85 & & 2.82 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
62 & & $^1A_u (n \ra \pi^*)$ & V & 84 & & 2.96 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
63 & & $^1A_g (\text{double})$ & V & 0 & & 4.57 & NEVPT2/AVTZ & N \\
|
||||
64 & & $^1B_{3g} (\pi \ra \pi^*)$ & V & 88 & & 4.58 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N \\
|
||||
65 & & $^1B_{1u} (\pi \ra \pi^*)$ & V & 88 & 0.471 & 5.62 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N \\
|
||||
66 & & $^1B_{3u} (n \ra \pi^*)$ & V & 79 & 0.001 & 5.79 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N \\
|
||||
67 & & $^1B_{2g} (n \ra \pi^*)$ & V & 76 & & 5.95 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
64 & & $^1B_{3g} (\pi \ra \pi^*)$ & V & 88 & & 4.58 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N \\
|
||||
65 & & $^1B_{1u} (\pi \ra \pi^*)$ & V & 88 & 0.471 & 5.62 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N \\
|
||||
66 & & $^1B_{3u} (n \ra \pi^*)$ & V & 79 & 0.001 & 5.79 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N \\
|
||||
67 & & $^1B_{2g} (n \ra \pi^*)$ & V & 76 & & 5.95 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
68 & & $^1A_u (n \ra \pi^*)$ & V & 74 & & 6.35 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N \\
|
||||
69 & & $^1B_{1g} (n \ra \pi^*)$ & V & 83 & & 6.38 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N \\
|
||||
70 & & $^1B_{2g} (n \ra \pi^*)$ & V & 86 & & 7.22 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
71 & & $^3B_{1g} (n \ra \pi^*)$ & V & 96 & & 2.58 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
69 & & $^1B_{1g} (n \ra \pi^*)$ & V & 83 & & 6.38 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N \\
|
||||
70 & & $^1B_{2g} (n \ra \pi^*)$ & V & 86 & & 7.22 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
71 & & $^3B_{1g} (n \ra \pi^*)$ & V & 96 & & 2.58 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
72 & & $^3A_u (n \ra \pi^*)$ & V & 95 & & 2.72 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
73 & & $^3B_{1u} (\pi \ra \pi^*)$ & V & 97 & & 3.12 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
74 & & $^3B_{3g} (\pi \ra \pi^*)$ & V & 97 & & 3.46 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
75 & Butadiene & $^1B_u (\pi \ra \pi^*)$ & V & 93 & 0.664 & 6.22 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
76 & & $^1B_g (\pi \ra 3s)$ & R & 94 & & 6.33 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
77 & & $^1A_g (\pi \ra \pi^*)$ & V & 75 & & 6.50 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
78 & & $^1A_u (\pi \ra 3p)$ & R & 94 & 0.001 & 6.64 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
79 & & $^1A_u (\pi \ra 3p)$ & R & 94 & 0.049 & 6.80 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
80 & & $^1B_u (\pi \ra 3p)$ & R & 93 & 0.055 & 7.68 & CCSDTQ/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
81 & & $^3B_u (\pi \ra \pi^*)$ & V & 98 & & 3.36 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
82 & & $^3A_g (\pi \ra \pi^*)$ & V & 98 & & 5.20 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
83 & & $^3B_g (\pi \ra 3s)$ & R & 97 & & 6.29 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
84 & Carbon Dimer & $^1\Delta_g (\text{double})$ & R & 0 & & 2.09 & exFCI/AVTZ & Y \\
|
||||
85 & & $^1\Sigma^+_g (\text{double})$ & R & 0 & & 2.42 & exFCI/AVTZ & Y \\
|
||||
86 & Carbon monoxide & $^1\Pi (n \ra \pi^*)$ & V & 93 & 0.168 & 8.49 & exFCI/AVTZ & Y \\
|
||||
87 & & $^1\Sigma^- (\pi \ra \pi^*)$ & V & 93 & & 9.92 & exFCI/AVTZ & Y \\
|
||||
88 & & $^1\Delta (\pi \ra \pi^*)$ & V & 91 & & 10.06 & exFCI/AVTZ & Y \\
|
||||
89 & & $^1\Sigma^+ n.d.$ & R & 91 & 0.003 & 10.95 & exFCI/AVTZ & Y \\
|
||||
90 & & $^1\Sigma^+ n.d.$ & R & 92 & 0.200 & 11.52 & exFCI/AVTZ & Y \\
|
||||
91 & & $^1\Pi n.d.$ & R & 92 & 0.106 & 11.72 & exFCI/AVTZ & Y \\
|
||||
92 & & $^3\Pi (n \ra \pi^*)$ & V & 98 & & 6.28 & exFCI/AVTZ & Y \\
|
||||
93 & & $^3\Sigma^+ (\pi \ra \pi^*)$ & V & 98 & & 8.45 & exFCI/AVTZ & Y \\
|
||||
94 & & $^3\Delta (\pi \ra \pi^*)$ & V & 98 & & 9.27 & exFCI/AVTZ & Y \\
|
||||
95 & & $^3\Sigma^- (\pi \ra \pi^*)$ & V & 97 & & 9.80 & exFCI/AVTZ & Y \\
|
||||
96 & & $^3\Sigma^+ n.d.$ & R & 98 & & 10.47 & exFCI/AVTZ & Y \\
|
||||
97 & Carbon Dimer & $^1\Delta_g (\text{double})$ & R & 1 & & 5.22 & exFCI/AVTZ & Y \\
|
||||
98 & & $^1\Sigma^+_g (\text{double})$ & R & 1 & & 5.91 & exFCI/AVTZ & Y \\
|
||||
99 & Carbonylfluoride & $^1A_2 (n \ra \pi^*)$ & V & 91 & & 7.31 & exFCI/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
100 & & $^3A_2 (n \ra \pi^*)$ & V & 97 & & 7.06 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
101 & CCl2 & $^1B_1 (\si \ra \pi^*)$ & V & 93 & 0.002 & 2.59 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
102 & & $^1A_2 n.d.$ & V & 88 & & 4.40 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
103 & & $^3B_1 (\si \ra \pi^*)$ & V & 98 & & 1.22 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
104 & & $^3A_2 n.d.$ & V & 96 & & 4.31 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
105 & CClF & $^1A" (\si \ra \pi^*)$ & V & 93 & 0.007 & 3.57 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
106 & CF2 & $^1B_1 (\si \ra \pi^*)$ & V & 94 & 0.034 & 5.09 & exFCI/AVTZ & Y \\
|
||||
107 & & $^3B_1 (\si \ra \pi^*)$ & V & 99 & & 2.77 & exFCI/AVTZ & Y \\
|
||||
108 & Cyanoacetylene & $^1\Sigma^- (\pi \ra \pi^*)$ & V & 94 & & 5.80 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
109 & & $^1\Delta (\pi \ra \pi^*)$ & V & 94 & & 6.07 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
73 & & $^3B_{1u} (\pi \ra \pi^*)$ & V & 97 & & 3.12 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
74 & & $^3B_{3g} (\pi \ra \pi^*)$ & V & 97 & & 3.46 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
75 & Butadiene & $^1B_u (\pi \ra \pi^*)$ & V & 93 & 0.664 & 6.22 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
76 & & $^1B_g (\pi \ra 3s)$ & R & 94 & & 6.33 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
77 & & $^1A_g (\pi \ra \pi^*)$ & V & 75 & & 6.50 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
78 & & $^1A_u (\pi \ra 3p)$ & R & 94 & 0.001 & 6.64 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
79 & & $^1A_u (\pi \ra 3p)$ & R & 94 & 0.049 & 6.80 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
80 & & $^1B_u (\pi \ra 3p)$ & R & 93 & 0.055 & 7.68 & CCSDTQ/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
81 & & $^3B_u (\pi \ra \pi^*)$ & V & 98 & & 3.36 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
82 & & $^3A_g (\pi \ra \pi^*)$ & V & 98 & & 5.20 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
83 & & $^3B_g (\pi \ra 3s)$ & R & 97 & & 6.29 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
84 & Carbon Dimer & $^1\Delta_g (\text{double})$ & R & 0 & & 2.09 & FCI/AVTZ & Y \\
|
||||
85 & & $^1\Sigma^+_g (\text{double})$ & R & 0 & & 2.42 & FCI/AVTZ & Y \\
|
||||
86 & Carbon monoxide & $^1\Pi (n \ra \pi^*)$ & V & 93 & 0.168 & 8.49 & FCI/AVTZ & Y \\
|
||||
87 & & $^1\Sigma^- (\pi \ra \pi^*)$ & V & 93 & & 9.92 & FCI/AVTZ & Y \\
|
||||
88 & & $^1\Delta (\pi \ra \pi^*)$ & V & 91 & & 10.06 & FCI/AVTZ & Y \\
|
||||
89 & & $^1\Sigma^+ (\text{n.d.})$ & R & 91 & 0.003 & 10.95 & FCI/AVTZ & Y \\
|
||||
90 & & $^1\Sigma^+ (\text{n.d.})$ & R & 92 & 0.200 & 11.52 & FCI/AVTZ & Y \\
|
||||
91 & & $^1\Pi (\text{n.d.})$ & R & 92 & 0.106 & 11.72 & FCI/AVTZ & Y \\
|
||||
92 & & $^3\Pi (n \ra \pi^*)$ & V & 98 & & 6.28 & FCI/AVTZ & Y \\
|
||||
93 & & $^3\Sigma^+ (\pi \ra \pi^*)$ & V & 98 & & 8.45 & FCI/AVTZ & Y \\
|
||||
94 & & $^3\Delta (\pi \ra \pi^*)$ & V & 98 & & 9.27 & FCI/AVTZ & Y \\
|
||||
95 & & $^3\Sigma^- (\pi \ra \pi^*)$ & V & 97 & & 9.80 & FCI/AVTZ & Y \\
|
||||
96 & & $^3\Sigma^+ (\text{n.d.})$ & R & 98 & & 10.47 & FCI/AVTZ & Y \\
|
||||
97 & Carbon Dimer & $^1\Delta_g (\text{double})$ & R & 1 & & 5.22 & FCI/AVTZ & Y \\
|
||||
98 & & $^1\Sigma^+_g (\text{double})$ & R & 1 & & 5.91 & FCI/AVTZ & Y \\
|
||||
99 & Carbonylfluoride & $^1A_2 (n \ra \pi^*)$ & V & 91 & & 7.31 & FCI/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
100 & & $^3A_2 (n \ra \pi^*)$ & V & 97 & & 7.06 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
101 & CCl2 & $^1B_1 (\sigma \ra \pi^*)$ & V & 93 & 0.002 & 2.59 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
102 & & $^1A_2 (\text{n.d.})$ & V & 88 & & 4.40 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
103 & & $^3B_1 (\sigma \ra \pi^*)$ & V & 98 & & 1.22 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
104 & & $^3A_2 (\text{n.d.})$ & V & 96 & & 4.31 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
105 & CClF & $^1A" (\sigma \ra \pi^*)$ & V & 93 & 0.007 & 3.57 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
106 & CF2 & $^1B_1 (\sigma \ra \pi^*)$ & V & 94 & 0.034 & 5.09 & FCI/AVTZ & Y \\
|
||||
107 & & $^3B_1 (\sigma \ra \pi^*)$ & V & 99 & & 2.77 & FCI/AVTZ & Y \\
|
||||
108 & Cyanoacetylene & $^1\Sigma^- (\pi \ra \pi^*)$ & V & 94 & & 5.80 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
109 & & $^1\Delta (\pi \ra \pi^*)$ & V & 94 & & 6.07 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
110 & & $^3\Sigma^+ (\pi \ra \pi^*)$ & V & 98 & & 4.44 & CCSDT/AVTZ & Y \\
|
||||
111 & & $^3\Delta (\pi \ra \pi^*)$ & V & 98 & & 5.21 & CCSDT/AVTZ & Y \\
|
||||
112 & & $^1A'' [F] (\pi \ra \pi^*)$ & V & 93 & 0.004 & 3.54 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
113 & Cyanoformaldehyde & $^1A'' (n \ra \pi^*)$ & V & 89 & 0.001 & 3.81 & CCSDT/AVTZ & Y \\
|
||||
111 & & $^3\Delta (\pi \ra \pi^*)$ & V & 98 & & 5.21 & CCSDT/AVTZ & Y \\
|
||||
112 & & $^1A'' [F] (\pi \ra \pi^*)$ & V & 93 & 0.004 & 3.54 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
113 & Cyanoformaldehyde & $^1A'' (n \ra \pi^*)$ & V & 89 & 0.001 & 3.81 & CCSDT/AVTZ & Y \\
|
||||
114 & & $^1A'' (\pi \ra \pi^*)$ & V & 91 & 0. & 6.46 & CCSDT/AVTZ & Y \\
|
||||
115 & & $^3A'' (n \ra \pi^*)$ & V & 97 & & 3.44 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
116 & & $^3A' (\pi \ra \pi^*)$ & V & 98 & & 5.01 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
117 & Cyanogen & $ ^1\Sigma_u^- (\pi \ra \pi^*)$ & V & 94 & & 6.39 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
118 & & $ ^1\Delta_u (\pi \ra \pi^*)$ & V & 93 & & 6.66 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
119 & & $ ^3\Sigma_u^+ (\pi \ra \pi^*)$ & V & 98 & & 4.91 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
120 & & $ ^1\Sigma_u^- [F] (\pi \ra \pi^*)$ & V & 93 & & 5.05 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
121 & Cyclopentadiene & $^1B_2 (\pi \ra \pi^*)$ & V & 93 & 0.084 & 5.54 & exFCI/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
122 & & $^1A_2 (\pi \ra 3s)$ & R & 94 & & 5.78 & CCSDT/AVTZ & Y \\
|
||||
123 & & $^1B_1 (\pi \ra 3p)$ & R & 94 & 0.037 & 6.41 & CCSDT/AVTZ & Y \\
|
||||
124 & & $^1A_2 (\pi \ra 3p)$ & R & 93 & & 6.46 & CCSDT/AVTZ & Y \\
|
||||
125 & & $^1B_2 (\pi \ra 3p)$ & R & 94 & 0.046 & 6.56 & CCSDT/AVTZ & Y \\
|
||||
115 & & $^3A'' (n \ra \pi^*)$ & V & 97 & & 3.44 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
116 & & $^3A' (\pi \ra \pi^*)$ & V & 98 & & 5.01 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
117 & Cyanogen & $ ^1\Sigma_u^- (\pi \ra \pi^*)$ & V & 94 & & 6.39 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
118 & & $ ^1\Delta_u (\pi \ra \pi^*)$ & V & 93 & & 6.66 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
119 & & $ ^3\Sigma_u^+ (\pi \ra \pi^*)$ & V & 98 & & 4.91 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
120 & & $ ^1\Sigma_u^- [F] (\pi \ra \pi^*)$ & V & 93 & & 5.05 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
121 & Cyclopentadiene & $^1B_2 (\pi \ra \pi^*)$ & V & 93 & 0.084 & 5.54 & FCI/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
122 & & $^1A_2 (\pi \ra 3s)$ & R & 94 & & 5.78 & CCSDT/AVTZ & Y \\
|
||||
123 & & $^1B_1 (\pi \ra 3p)$ & R & 94 & 0.037 & 6.41 & CCSDT/AVTZ & Y \\
|
||||
124 & & $^1A_2 (\pi \ra 3p)$ & R & 93 & & 6.46 & CCSDT/AVTZ & Y \\
|
||||
125 & & $^1B_2 (\pi \ra 3p)$ & R & 94 & 0.046 & 6.56 & CCSDT/AVTZ & Y \\
|
||||
126 & & $^1A_1 (\pi \ra \pi^*)$ & V & 78 & 0.010 & 6.52 & CCSDT/AVTZ & N \\
|
||||
127 & & $^3B_2 (\pi \ra \pi^*)$ & V & 98 & & 3.31 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
128 & & $^3A_1 (\pi \ra \pi^*)$ & V & 98 & & 5.11 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
129 & & $^3A_2 (\pi \ra 3s)$ & R & 97 & & 5.73 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
130 & & $^3B_1 (\pi \ra 3p)$ & R & 97 & & 6.36 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
127 & & $^3B_2 (\pi \ra \pi^*)$ & V & 98 & & 3.31 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
128 & & $^3A_1 (\pi \ra \pi^*)$ & V & 98 & & 5.11 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
129 & & $^3A_2 (\pi \ra 3s)$ & R & 97 & & 5.73 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
130 & & $^3B_1 (\pi \ra 3p)$ & R & 97 & & 6.36 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
131 & Cyclopentadienone & $^1A_2 (n \ra \pi^*)$ & V & 88 & & 2.94 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
132 & & $^1B_2 (\pi \ra \pi^*)$ & V & 91 & 0.004 & 3.58 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
133 & & $^1B_1 (\text{double})$ & V & 3 & 0. & 5.02 & NEVPT2/AVTZ & N \\
|
||||
|
|
@ -146,355 +146,355 @@
|
|||
146 & & $^3B_2 (\pi \ra \pi^*)$ & V & 97 & & 1.88 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
147 & & $^3A_1 (\pi \ra \pi^*)$ & V & 98 & & 2.51 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
148 & & $^3B_1 (\text{double})$ & V & 4 & & 3.13 & NEVPT2/AVTZ & N \\
|
||||
149 & Cyclopropene & $^1B_1 (\si \ra \pi^*)$ & V & 92 & 0.001 & 6.68 & CCSDT/AVTZ & Y \\
|
||||
150 & & $^1B_2 (\pi \ra \pi^*)$ & V & 95 & 0.071 & 6.79 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
151 & & $^3B_2 (\pi \ra \pi^*)$ & V & 98 & & 4.38 & exFCI/AVTZ & Y \\
|
||||
152 & & $^3B_1 (\si \ra \pi^*)$ & V & 98 & & 6.45 & exFCI/AVTZ & Y \\
|
||||
153 & Cyclopropenone & $^1B_1 (n \ra \pi^*)$ & V & 87 & 0. & 4.26 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
154 & & $^1A_2 (n \ra \pi^*)$ & V & 91 & & 5.55 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
155 & & $^1B_2 (n \ra 3s)$ & R & 90 & 0.003 & 6.34 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
156 & & $^1B_2 (\pi \ra \pi^*)$ & V & 86 & 0.047 & 6.54 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
157 & & $^1B_2 (n \ra 3p)$ & R & 91 & 0.018 & 6.98 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
158 & & $^1A_1 (n \ra 3p)$ & R & 91 & 0.003 & 7.02 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
159 & & $^1A_1 (\pi \ra \pi^*)$ & V & 90 & 0.320 & 8.28 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
160 & & $^3B_1 (n \ra \pi^*)$ & V & 96 & & 3.93 & CCSDT/AVTZ & Y \\
|
||||
161 & & $^3B_2 (\pi \ra \pi^*)$ & V & 97 & & 4.88 & CCSDT/AVTZ & Y \\
|
||||
162 & & $^3A_2 (n \ra \pi^*)$ & V & 97 & & 5.35 & CCSDT/AVTZ & Y \\
|
||||
163 & & $^3A_1 (\pi \ra \pi^*)$ & V & 98 & & 6.79 & CCSDT/AVTZ & Y \\
|
||||
164 & Cyclopropenethione & $^1A_2 (n \ra \pi^*)$ & V & 89 & & 3.41 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
165 & & $^1B_1 (n \ra \pi^*)$ & V & 84 & 0. & 3.45 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
166 & & $^1B_2 (\pi \ra \pi^*)$ & V & 83 & 0.007 & 4.60 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
167 & & $^1B_2 (n \ra 3s)$ & R & 91 & 0.048 & 5.34 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
168 & & $^1A_1 (\pi \ra \pi^*)$ & V & 89 & 0.228 & 5.46 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
169 & & $^1B_2 (n \ra 3p)$ & R & 91 & 0.084 & 5.92 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
170 & & $^3A_2 (n \ra \pi^*)$ & V & 97 & & 3.28 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
171 & & $^3B_1 (n \ra \pi^*)$ & V & 94 & & 3.32 & CCSDT/AVTZ & Y \\
|
||||
172 & & $^3B_2 (\pi \ra \pi^*)$ & V & 96 & & 4.01 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
173 & & $^3A_1 (\pi \ra \pi^*)$ & V & 98 & & 4.01 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
174 & Diacetylene & $^1\Sigma_u^- (\pi \ra \pi^*)$ & V & 94 & & 5.33 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
175 & & $^1\Delta_u (\pi \ra \pi^*)$ & V & 94 & & 5.61 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
176 & & $^3\Sigma_u^+ (\pi \ra \pi^*)$ & V & 98 & & 4.10 & CCSDTQ/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
177 & & $^3\Delta_u (\pi \ra \pi^*)$ & V & 98 & & 4.78 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
178 & Diazirine & $^1B_1 (n \ra \pi^*)$ & V & 92 & 0.002 & 4.09 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
179 & & $^1B_2 (\si \ra \pi^*)$ & V & 90 & & 7.27 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
180 & & $^1A_2 (n \ra 3s)$ & R & 93 & 0. & 7.44 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
181 & & $^1A_1 (n \ra 3p)$ & R & 93 & 0.132 & 8.03 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
182 & & $^3B_1 (n \ra \pi^*)$ & V & 98 & & 3.49 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
183 & & $^3B_2 (\pi \ra \pi^*)$ & V & 98 & & 5.06 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
184 & & $^3A_2 (n \ra \pi^*)$ & V & 98 & & 6.12 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
185 & & $^3A_1 (n \ra 3p)$ & R & 98 & & 6.81 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
186 & Diazomethane & $^1A_2 (\pi \ra \pi^*)$ & V & 90 & & 3.14 & exFCI/AVTZ & Y \\
|
||||
187 & & $^1B_1 (\pi \ra 3s)$ & R & 93 & 0.016 & 5.54 & exFCI/AVTZ & Y \\
|
||||
188 & & $^1A_1 (\pi \ra \pi^*)$ & V & 91 & 0.234 & 5.90 & exFCI/AVTZ & Y \\
|
||||
189 & & $^3A_2 (\pi \ra \pi^*)$ & V & 97 & & 2.79 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
190 & & $^3A_1 (\pi \ra \pi^*)$ & V & 98 & & 4.05 & exFCI/AVTZ & Y \\
|
||||
191 & & $^3B_1 p3s $ & R & 98 & & 5.35 & exFCI/AVTZ & Y \\
|
||||
192 & & $^3A_1 (\pi \ra 3p)$ & R & 98 & & 6.82 & exFCI/AVTZ & Y \\
|
||||
193 & & $^1A'' [F] (\pi \ra \pi^*)$ & V & 87 & 0. & 0.71 & exFCI/AVTZ & Y \\
|
||||
149 & Cyclopropene & $^1B_1 (\sigma \ra \pi^*)$ & V & 92 & 0.001 & 6.68 & CCSDT/AVTZ & Y \\
|
||||
150 & & $^1B_2 (\pi \ra \pi^*)$ & V & 95 & 0.071 & 6.79 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
151 & & $^3B_2 (\pi \ra \pi^*)$ & V & 98 & & 4.38 & FCI/AVTZ & Y \\
|
||||
152 & & $^3B_1 (\sigma \ra \pi^*)$ & V & 98 & & 6.45 & FCI/AVTZ & Y \\
|
||||
153 & Cyclopropenone & $^1B_1 (n \ra \pi^*)$ & V & 87 & 0. & 4.26 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
154 & & $^1A_2 (n \ra \pi^*)$ & V & 91 & & 5.55 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
155 & & $^1B_2 (n \ra 3s)$ & R & 90 & 0.003 & 6.34 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
156 & & $^1B_2 (\pi \ra \pi^*)$ & V & 86 & 0.047 & 6.54 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
157 & & $^1B_2 (n \ra 3p)$ & R & 91 & 0.018 & 6.98 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
158 & & $^1A_1 (n \ra 3p)$ & R & 91 & 0.003 & 7.02 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
159 & & $^1A_1 (\pi \ra \pi^*)$ & V & 90 & 0.320 & 8.28 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
160 & & $^3B_1 (n \ra \pi^*)$ & V & 96 & & 3.93 & CCSDT/AVTZ & Y \\
|
||||
161 & & $^3B_2 (\pi \ra \pi^*)$ & V & 97 & & 4.88 & CCSDT/AVTZ & Y \\
|
||||
162 & & $^3A_2 (n \ra \pi^*)$ & V & 97 & & 5.35 & CCSDT/AVTZ & Y \\
|
||||
163 & & $^3A_1 (\pi \ra \pi^*)$ & V & 98 & & 6.79 & CCSDT/AVTZ & Y \\
|
||||
164 & Cyclopropenethione & $^1A_2 (n \ra \pi^*)$ & V & 89 & & 3.41 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
165 & & $^1B_1 (n \ra \pi^*)$ & V & 84 & 0. & 3.45 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
166 & & $^1B_2 (\pi \ra \pi^*)$ & V & 83 & 0.007 & 4.60 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
167 & & $^1B_2 (n \ra 3s)$ & R & 91 & 0.048 & 5.34 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
168 & & $^1A_1 (\pi \ra \pi^*)$ & V & 89 & 0.228 & 5.46 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
169 & & $^1B_2 (n \ra 3p)$ & R & 91 & 0.084 & 5.92 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
170 & & $^3A_2 (n \ra \pi^*)$ & V & 97 & & 3.28 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
171 & & $^3B_1 (n \ra \pi^*)$ & V & 94 & & 3.32 & CCSDT/AVTZ & Y \\
|
||||
172 & & $^3B_2 (\pi \ra \pi^*)$ & V & 96 & & 4.01 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
173 & & $^3A_1 (\pi \ra \pi^*)$ & V & 98 & & 4.01 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
174 & Diacetylene & $^1\Sigma_u^- (\pi \ra \pi^*)$ & V & 94 & & 5.33 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
175 & & $^1\Delta_u (\pi \ra \pi^*)$ & V & 94 & & 5.61 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
176 & & $^3\Sigma_u^+ (\pi \ra \pi^*)$ & V & 98 & & 4.10 & CCSDTQ/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
177 & & $^3\Delta_u (\pi \ra \pi^*)$ & V & 98 & & 4.78 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
178 & Diazirine & $^1B_1 (n \ra \pi^*)$ & V & 92 & 0.002 & 4.09 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
179 & & $^1B_2 (\sigma \ra \pi^*)$ & V & 90 & & 7.27 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
180 & & $^1A_2 (n \ra 3s)$ & R & 93 & 0. & 7.44 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
181 & & $^1A_1 (n \ra 3p)$ & R & 93 & 0.132 & 8.03 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
182 & & $^3B_1 (n \ra \pi^*)$ & V & 98 & & 3.49 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
183 & & $^3B_2 (\pi \ra \pi^*)$ & V & 98 & & 5.06 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
184 & & $^3A_2 (n \ra \pi^*)$ & V & 98 & & 6.12 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
185 & & $^3A_1 (n \ra 3p)$ & R & 98 & & 6.81 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
186 & Diazomethane & $^1A_2 (\pi \ra \pi^*)$ & V & 90 & & 3.14 & FCI/AVTZ & Y \\
|
||||
187 & & $^1B_1 (\pi \ra 3s)$ & R & 93 & 0.016 & 5.54 & FCI/AVTZ & Y \\
|
||||
188 & & $^1A_1 (\pi \ra \pi^*)$ & V & 91 & 0.234 & 5.90 & FCI/AVTZ & Y \\
|
||||
189 & & $^3A_2 (\pi \ra \pi^*)$ & V & 97 & & 2.79 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
190 & & $^3A_1 (\pi \ra \pi^*)$ & V & 98 & & 4.05 & FCI/AVTZ & Y \\
|
||||
191 & & $^3B_1 (\pi \ra 3s) $ & R & 98 & & 5.35 & FCI/AVTZ & Y \\
|
||||
192 & & $^3A_1 (\pi \ra 3p)$ & R & 98 & & 6.82 & FCI/AVTZ & Y \\
|
||||
193 & & $^1A'' [F] (\pi \ra \pi^*)$ & V & 87 & 0. & 0.71 & FCI/AVTZ & Y \\
|
||||
194 & Difluorodiazirine & $^1B_1 (n \ra \pi^*)$ & V & 93 & 0.002 & 3.74 & CCSDT/AVTZ & Y \\
|
||||
195 & & $^1A_2 (\pi \ra \pi^*)$ & V & 91 & & 7.00 & CCSDT/AVTZ & Y \\
|
||||
196 & & $^1B_2 (\pi \ra \pi^*)$ & V & 93 & 0.026 & 8.52 & CCSDT/AVTZ & Y \\
|
||||
197 & & $^3B_1 (n \ra \pi^*)$ & V & 98 & & 3.03 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
198 & & $^3B_2 (\pi \ra \pi^*)$ & V & 98 & & 5.44 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
198 & & $^3B_2 (\pi \ra \pi^*)$ & V & 98 & & 5.44 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
199 & & $^3A_2 (\pi \ra \pi^*)$ & V & 98 & & 5.80 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
200 & Dinitrogen & $^1\Pi_g (n \ra \pi^*)$ & V & 92 & & 9.34 & exFCI/AVTZ & Y \\
|
||||
201 & & $^1\Sigma_u^- (\pi \ra \pi^*)$ & V & 97 & & 9.88 & exFCI/AVTZ & Y \\
|
||||
202 & & $^1\Delta_u (\pi \ra \pi^*)$ & V & 95 & 0. & 10.29 & exFCI/AVTZ & Y \\
|
||||
203 & & $^1\Sigma_g^+ n.d.$ & R & 92 & & 12.98 & exFCI/AVTZ & Y \\
|
||||
204 & & $^1\Pi_u n.d.$ & R & 82 & 0.458 & 13.03 & exFCI/AVTZ & Y \\
|
||||
205 & & $^1\Sigma_u^+ n.d.$ & R & 92 & 0.296 & 13.09 & exFCI/AVTZ & Y \\
|
||||
206 & & $^1\Pi_u n.d.$ & R & 87 & 0. & 13.46 & exFCI/AVTZ & Y \\
|
||||
207 & & $^3\Sigma_u^+ (\pi \ra \pi^*)$ & V & 99 & & 7.70 & exFCI/AVTZ & Y \\
|
||||
208 & & $^3\Pi_g (n \ra \pi^*)$ & V & 98 & & 8.01 & exFCI/AVTZ & Y \\
|
||||
209 & & $^3\Delta_u (\pi \ra \pi^*)$ & V & 99 & & 8.87 & exFCI/AVTZ & Y \\
|
||||
210 & & $^3\Sigma_u^- (\pi \ra \pi^*)$ & V & 98 & & 9.66 & exFCI/AVTZ & Y \\
|
||||
211 & Ethylene & $^1B_{3u} p3s $ & R & 95 & 0.078 & 7.39 & exFCI/AVTZ & Y \\
|
||||
212 & & $^1B_{1u} (\pi \ra \pi^*)$ & V & 95 & 0.346 & 7.93 & exFCI/AVTZ & Y \\
|
||||
213 & & $^1B_{1g} (\pi \ra 3p)$ & R & 95 & & 8.08 & exFCI/AVTZ & Y \\
|
||||
214 & & $^1A_g (\text{double})$ & V & 20 & & 12.92 & exFCI/AVTZ & Y \\
|
||||
215 & & $^3B_{1u} (\pi \ra \pi^*)$ & V & 99 & & 4.54 & exFCI/AVTZ & Y \\
|
||||
216 & & $^3B_{3u} p3s $ & R & 98 & & 7.23 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
217 & & $^3B_{1g} (\pi \ra 3p)$ & R & 98 & & 7.98 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
218 & Formaldehyde & $^1A_2 (n \ra \pi^*)$ & V & 91 & & 3.98 & exFCI/AVTZ & Y \\
|
||||
219 & & $^1B_2 (n \ra 3s)$ & R & 91 & 0.021 & 7.23 & exFCI/AVTZ & Y \\
|
||||
220 & & $^1B_2 (n \ra 3p)$ & R & 92 & 0.037 & 8.13 & exFCI/AVTZ & Y \\
|
||||
221 & & $^1A_1 (n \ra 3p)$ & R & 91 & 0.052 & 8.23 & exFCI/AVTZ & Y \\
|
||||
222 & & $^1A_2 (n \ra 3p)$ & R & 91 & & 8.67 & exFCI/AVTZ & Y \\
|
||||
223 & & $^1B_1 n.d.$ & V & 90 & 0.001 & 9.22 & exFCI/AVTZ & Y \\
|
||||
224 & & $^1A_1 (\pi \ra \pi^*)$ & V & 90 & 0.135 & 9.43 & exFCI/AVTZ & Y \\
|
||||
225 & & $^1A_1 (\text{double})$ & V & 5 & n.d. & 10.35 & exFCI/AVTZ & Y \\
|
||||
226 & & $^3A_2 (n \ra \pi^*)$ & V & 98 & & 3.58 & exFCI/AVTZ & Y \\
|
||||
227 & & $^3A_1 (\pi \ra \pi^*)$ & V & 99 & & 6.06 & exFCI/AVTZ & Y \\
|
||||
228 & & $^3B_2 (n \ra 3s)$ & R & 97 & & 7.06 & exFCI/AVTZ & Y \\
|
||||
229 & & $^3B_2 (n \ra 3p)$ & R & 97 & & 7.94 & exFCI/AVTZ & Y \\
|
||||
230 & & $^3A_1 (n \ra 3p)$ & R & 97 & & 8.10 & exFCI/AVTZ & Y \\
|
||||
231 & & $^3B_1 n.d.$ & R & 97 & & 8.42 & exFCI/AVTZ & Y \\
|
||||
232 & & $^1A^" [F] (n \ra \pi^*)$ & V & 87 & 0. & 2.80 & exFCI/AVTZ & Y \\
|
||||
233 & Formamide & $^1A'' (n \ra \pi^*)$ & V & 90 & 0. & 5.65 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
234 & & $^1A' (n \ra 3s)$ & R & 88 & 0.001 & 6.77 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & N \\
|
||||
235 & & $^1A' (n \ra 3p)$ & R & 89 & 0.111 & 7.38 & CCSDT/AVTZ & N \\
|
||||
236 & & $^1A' (\pi \ra \pi^*)$ & V & 89 & 0.251 & 7.63 & exFCI/AVTZ & N \\
|
||||
237 & & $^3A'' (n \ra \pi^*)$ & V & 97 & & 5.38 & exFCI/AVDZ + [CC3/AVTZ - CCS3/AVDZ] & Y \\
|
||||
238 & & $^3A' (\pi \ra \pi^*)$ & V & 98 & & 5.81 & exFCI/AVDZ + [CC3/AVTZ - CCS3/AVDZ] & Y \\
|
||||
239 & Formylfluoride & $^1A'' (n \ra \pi^*)$ & V & 91 & & 5.96 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
240 & & $^3A" (n \ra \pi^*)$ & V & 98 & 0.001 & 5.63 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
241 & Furan & $^1A_2 (\pi \ra 3s)$ & R & 93 & & 6.09 & CCSDT/AVTZ & Y \\
|
||||
242 & & $^1B_2 (\pi \ra \pi^*)$ & V & 93 & 0.163 & 6.37 & CCSDT/AVTZ & Y \\
|
||||
243 & & $^1A_1 (\pi \ra \pi^*)$ & V & 92 & 0. & 6.56 & CCSDT/AVTZ & Y \\
|
||||
244 & & $^1B_1 (\pi \ra 3p)$ & R & 93 & 0.038 & 6.64 & CCSDT/AVTZ & Y \\
|
||||
245 & & $^1A_2 (\pi \ra 3p)$ & R & 93 & & 6.81 & CCSDT/AVTZ & Y \\
|
||||
246 & & $^1B_2 (\pi \ra 3p)$ & R & 93 & 0.007 & 7.24 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
247 & & $^3B_2 (\pi \ra \pi^*)$ & V & 98 & & 4.20 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
248 & & $^3A_1 (\pi \ra \pi^*)$ & V & 98 & & 5.46 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
249 & & $^3A_2 (\pi \ra 3s)$ & R & 97 & & 6.02 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
250 & & $^3B_1 (\pi \ra 3p)$ & R & 97 & & 6.59 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
251 & Glyoxal & $^1A_u (n \ra \pi^*)$ & V & 91 & 0. & 2.88 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
252 & & $^1B_g (n \ra \pi^*)$ & V & 88 & & 4.24 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
253 & & $^1A_g (\text{double})$ & V & 0 & 0. & 5.61 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
254 & & $^1B_g (n \ra \pi^*)$ & V & 83 & & 6.57 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
255 & & $^1B_u (n \ra 3p)$ & R & 91 & 0.095 & 7.71 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
256 & & $^3A_u (n \ra \pi^*)$ & V & 97 & & 2.49 & CCSDT/AVTZ & Y \\
|
||||
257 & & $^3B_g (n \ra \pi^*)$ & V & 97 & & 3.89 & CCSDT/AVTZ & Y \\
|
||||
258 & & $^3B_u (\pi \ra \pi^*)$ & V & 98 & & 5.15 & CCSDT/AVTZ & Y \\
|
||||
259 & & $^3A_g (\pi \ra \pi^*)$ & V & 98 & & 6.30 & CCSDT/AVTZ & Y \\
|
||||
260 & HCCl & $^1A" (\si \ra \pi^*)$ & V & 94 & 0.003 & 1.98 & exFCI/AVTZ & Y \\
|
||||
261 & HCF & $^1A" (\si \ra \pi^*)$ & V & 95 & 0.006 & 2.49 & exFCI/AVTZ & Y \\
|
||||
262 & HCP & $^1\Sigma^- (\pi \ra \pi^*)$ & V & 94 & & 4.84 & exFCI/AVTZ & Y \\
|
||||
263 & & $^1\Delta (\pi \ra \pi^*)$ & V & 94 & & 5.15 & exFCI/AVTZ & Y \\
|
||||
264 & & $^3\Sigma^+ (\pi \ra \pi^*)$ & V & 98 & & 3.47 & exFCI/AVTZ & Y \\
|
||||
265 & & $^3\Delta (\pi \ra \pi^*)$ & V & 98 & & 4.22 & exFCI/AVTZ & Y \\
|
||||
266 & Hexatriene & $^1B_u (\pi \ra \pi^*)$ & V & 92 & 1.115 & 5.37 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
200 & Dinitrogen & $^1\Pi_g (n \ra \pi^*)$ & V & 92 & & 9.34 & FCI/AVTZ & Y \\
|
||||
201 & & $^1\Sigma_u^- (\pi \ra \pi^*)$ & V & 97 & & 9.88 & FCI/AVTZ & Y \\
|
||||
202 & & $^1\Delta_u (\pi \ra \pi^*)$ & V & 95 & 0. & 10.29 & FCI/AVTZ & Y \\
|
||||
203 & & $^1\Sigma_g^+ (\text{n.d.})$ & R & 92 & & 12.98 & FCI/AVTZ & Y \\
|
||||
204 & & $^1\Pi_u (\text{n.d.})$ & R & 82 & 0.458 & 13.03 & FCI/AVTZ & Y \\
|
||||
205 & & $^1\Sigma_u^+ (\text{n.d.})$ & R & 92 & 0.296 & 13.09 & FCI/AVTZ & Y \\
|
||||
206 & & $^1\Pi_u (\text{n.d.})$ & R & 87 & 0. & 13.46 & FCI/AVTZ & Y \\
|
||||
207 & & $^3\Sigma_u^+ (\pi \ra \pi^*)$ & V & 99 & & 7.70 & FCI/AVTZ & Y \\
|
||||
208 & & $^3\Pi_g (n \ra \pi^*)$ & V & 98 & & 8.01 & FCI/AVTZ & Y \\
|
||||
209 & & $^3\Delta_u (\pi \ra \pi^*)$ & V & 99 & & 8.87 & FCI/AVTZ & Y \\
|
||||
210 & & $^3\Sigma_u^- (\pi \ra \pi^*)$ & V & 98 & & 9.66 & FCI/AVTZ & Y \\
|
||||
211 & Ethylene & $^1B_{3u} p3s $ & R & 95 & 0.078 & 7.39 & FCI/AVTZ & Y \\
|
||||
212 & & $^1B_{1u} (\pi \ra \pi^*)$ & V & 95 & 0.346 & 7.93 & FCI/AVTZ & Y \\
|
||||
213 & & $^1B_{1g} (\pi \ra 3p)$ & R & 95 & & 8.08 & FCI/AVTZ & Y \\
|
||||
214 & & $^1A_g (\text{double})$ & V & 20 & & 12.92 & FCI/AVTZ & Y \\
|
||||
215 & & $^3B_{1u} (\pi \ra \pi^*)$ & V & 99 & & 4.54 & FCI/AVTZ & Y \\
|
||||
216 & & $^3B_{3u} p3s $ & R & 98 & & 7.23 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
217 & & $^3B_{1g} (\pi \ra 3p)$ & R & 98 & & 7.98 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
218 & Formaldehyde & $^1A_2 (n \ra \pi^*)$ & V & 91 & & 3.98 & FCI/AVTZ & Y \\
|
||||
219 & & $^1B_2 (n \ra 3s)$ & R & 91 & 0.021 & 7.23 & FCI/AVTZ & Y \\
|
||||
220 & & $^1B_2 (n \ra 3p)$ & R & 92 & 0.037 & 8.13 & FCI/AVTZ & Y \\
|
||||
221 & & $^1A_1 (n \ra 3p)$ & R & 91 & 0.052 & 8.23 & FCI/AVTZ & Y \\
|
||||
222 & & $^1A_2 (n \ra 3p)$ & R & 91 & & 8.67 & FCI/AVTZ & Y \\
|
||||
223 & & $^1B_1 (\text{n.d.})$ & V & 90 & 0.001 & 9.22 & FCI/AVTZ & Y \\
|
||||
224 & & $^1A_1 (\pi \ra \pi^*)$ & V & 90 & 0.135 & 9.43 & FCI/AVTZ & Y \\
|
||||
225 & & $^1A_1 (\text{double})$ & V & 5 & (\text{n.d.}) & 10.35 & FCI/AVTZ & Y \\
|
||||
226 & & $^3A_2 (n \ra \pi^*)$ & V & 98 & & 3.58 & FCI/AVTZ & Y \\
|
||||
227 & & $^3A_1 (\pi \ra \pi^*)$ & V & 99 & & 6.06 & FCI/AVTZ & Y \\
|
||||
228 & & $^3B_2 (n \ra 3s)$ & R & 97 & & 7.06 & FCI/AVTZ & Y \\
|
||||
229 & & $^3B_2 (n \ra 3p)$ & R & 97 & & 7.94 & FCI/AVTZ & Y \\
|
||||
230 & & $^3A_1 (n \ra 3p)$ & R & 97 & & 8.10 & FCI/AVTZ & Y \\
|
||||
231 & & $^3B_1 (\text{n.d.})$ & R & 97 & & 8.42 & FCI/AVTZ & Y \\
|
||||
232 & & $^1A^" [F] (n \ra \pi^*)$ & V & 87 & 0. & 2.80 & FCI/AVTZ & Y \\
|
||||
233 & Formamide & $^1A'' (n \ra \pi^*)$ & V & 90 & 0. & 5.65 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
234 & & $^1A' (n \ra 3s)$ & R & 88 & 0.001 & 6.77 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & N \\
|
||||
235 & & $^1A' (n \ra 3p)$ & R & 89 & 0.111 & 7.38 & CCSDT/AVTZ & N \\
|
||||
236 & & $^1A' (\pi \ra \pi^*)$ & V & 89 & 0.251 & 7.63 & FCI/AVTZ & N \\
|
||||
237 & & $^3A'' (n \ra \pi^*)$ & V & 97 & & 5.38 & FCI/AVDZ + [CC3/AVTZ - CCS3/AVDZ] & Y \\
|
||||
238 & & $^3A' (\pi \ra \pi^*)$ & V & 98 & & 5.81 & FCI/AVDZ + [CC3/AVTZ - CCS3/AVDZ] & Y \\
|
||||
239 & Formylfluoride & $^1A'' (n \ra \pi^*)$ & V & 91 & & 5.96 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
240 & & $^3A" (n \ra \pi^*)$ & V & 98 & 0.001 & 5.63 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
241 & Furan & $^1A_2 (\pi \ra 3s)$ & R & 93 & & 6.09 & CCSDT/AVTZ & Y \\
|
||||
242 & & $^1B_2 (\pi \ra \pi^*)$ & V & 93 & 0.163 & 6.37 & CCSDT/AVTZ & Y \\
|
||||
243 & & $^1A_1 (\pi \ra \pi^*)$ & V & 92 & 0. & 6.56 & CCSDT/AVTZ & Y \\
|
||||
244 & & $^1B_1 (\pi \ra 3p)$ & R & 93 & 0.038 & 6.64 & CCSDT/AVTZ & Y \\
|
||||
245 & & $^1A_2 (\pi \ra 3p)$ & R & 93 & & 6.81 & CCSDT/AVTZ & Y \\
|
||||
246 & & $^1B_2 (\pi \ra 3p)$ & R & 93 & 0.007 & 7.24 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
247 & & $^3B_2 (\pi \ra \pi^*)$ & V & 98 & & 4.20 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
248 & & $^3A_1 (\pi \ra \pi^*)$ & V & 98 & & 5.46 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
249 & & $^3A_2 (\pi \ra 3s)$ & R & 97 & & 6.02 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
250 & & $^3B_1 (\pi \ra 3p)$ & R & 97 & & 6.59 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
251 & Glyoxal & $^1A_u (n \ra \pi^*)$ & V & 91 & 0. & 2.88 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
252 & & $^1B_g (n \ra \pi^*)$ & V & 88 & & 4.24 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
253 & & $^1A_g (\text{double})$ & V & 0 & 0. & 5.61 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
254 & & $^1B_g (n \ra \pi^*)$ & V & 83 & & 6.57 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
255 & & $^1B_u (n \ra 3p)$ & R & 91 & 0.095 & 7.71 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
256 & & $^3A_u (n \ra \pi^*)$ & V & 97 & & 2.49 & CCSDT/AVTZ & Y \\
|
||||
257 & & $^3B_g (n \ra \pi^*)$ & V & 97 & & 3.89 & CCSDT/AVTZ & Y \\
|
||||
258 & & $^3B_u (\pi \ra \pi^*)$ & V & 98 & & 5.15 & CCSDT/AVTZ & Y \\
|
||||
259 & & $^3A_g (\pi \ra \pi^*)$ & V & 98 & & 6.30 & CCSDT/AVTZ & Y \\
|
||||
260 & HCCl & $^1A" (\sigma \ra \pi^*)$ & V & 94 & 0.003 & 1.98 & FCI/AVTZ & Y \\
|
||||
261 & HCF & $^1A" (\sigma \ra \pi^*)$ & V & 95 & 0.006 & 2.49 & FCI/AVTZ & Y \\
|
||||
262 & HCP & $^1\Sigma^- (\pi \ra \pi^*)$ & V & 94 & & 4.84 & FCI/AVTZ & Y \\
|
||||
263 & & $^1\Delta (\pi \ra \pi^*)$ & V & 94 & & 5.15 & FCI/AVTZ & Y \\
|
||||
264 & & $^3\Sigma^+ (\pi \ra \pi^*)$ & V & 98 & & 3.47 & FCI/AVTZ & Y \\
|
||||
265 & & $^3\Delta (\pi \ra \pi^*)$ & V & 98 & & 4.22 & FCI/AVTZ & Y \\
|
||||
266 & Hexatriene & $^1B_u (\pi \ra \pi^*)$ & V & 92 & 1.115 & 5.37 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
267 & & $^1A_g (\pi \ra \pi^*)$ & V & 65 & & 5.62 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N \\
|
||||
268 & & $^1A_u (\pi \ra 3s)$ & R & 93 & 0.009 & 5.79 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
268 & & $^1A_u (\pi \ra 3s)$ & R & 93 & 0.009 & 5.79 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
269 & & $^1B_g (\pi \ra 3p)$ & R & 93 & & 5.94 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
270 & & $^3B_u (\pi \ra \pi^*)$ & V & 97 & & 2.73 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
270 & & $^3B_u (\pi \ra \pi^*)$ & V & 97 & & 2.73 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
271 & & $^3A_g (\pi \ra \pi^*)$ & V & 98 & & 4.36 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
272 & HPO & $^1A'' (n \ra \pi^*)$ & V & 90 & 0.003 & 2.47 & exFCI/AVTZ & Y \\
|
||||
273 & HPS & $^1A'' (n \ra \pi^*)$ & V & 90 & 0.001 & 1.59 & exFCI/AVTZ & Y \\
|
||||
274 & HSiF & $^1A'' (\si \ra \pi^*)$ & V & 93 & 0.024 & 3.05 & exFCI/AVTZ & Y \\
|
||||
275 & Hydrogen chloride & $^1\Pi CT$ & CT & 94 & 0.056 & 7.84 & exFCI/AVTZ & Y \\
|
||||
276 & Hydrogen sulfide & $^1A_2 (n \ra 3p)$ & R & 94 & & 6.18 & exFCI/AVTZ & Y \\
|
||||
277 & & $^1B_1 (n \ra 3p)$ & R & 94 & 0.063 & 6.24 & exFCI/AVTZ & Y \\
|
||||
278 & & $^3A_2 (n \ra 3p)$ & R & 98 & & 5.81 & exFCI/AVTZ & Y \\
|
||||
279 & & $^3B_1 (n \ra 3p)$ & R & 98 & & 5.88 & exFCI/AVTZ & Y \\
|
||||
280 & Imidazole & $^1A'' (\pi \ra 3s)$ & R & 93 & 0.001 & 5.71 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
281 & & $^1A' (\pi \ra \pi^*)$ & V & 89 & 0.124 & 6.41 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
282 & & $^1A'' (n \ra \pi^*)$ & V & 93 & 0.028 & 6.50 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
283 & & $^1A' (\pi \ra 3p)$ & R & 88 & 0.035 & 6.83 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N \\
|
||||
284 & & $^3A' (\pi \ra \pi^*)$ & V & 98 & & 4.73 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
285 & & $^3A'' (\pi \ra 3s)$ & R & 97 & & 5.66 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
286 & & $^3A' (\pi \ra \pi^*)$ & V & 97 & & 5.74 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
287 & & $^3A'' (n \ra \pi^*)$ & V & 97 & & 6.31 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
288 & Isobutene & $^1B_1 (\pi \ra 3s)$ & R & 94 & 0.006 & 6.46 & CCSDT/AVTZ & Y \\
|
||||
289 & & $^1A_1 (\pi \ra 3p)$ & R & 94 & 0.228 & 7.01 & CCSDT/AVTZ & Y \\
|
||||
290 & & $^3A_1 (\pi \ra \pi^*)$ & V & 98 & & 4.53 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
291 & Ketene & $^1A_2 (\pi \ra \pi^*)$ & V & 91 & & 3.85 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
292 & & $^1B_1 (n \ra 3s)$ & R & 93 & 0.035 & 6.01 & exFCI/AVTZ & Y \\
|
||||
272 & HPO & $^1A'' (n \ra \pi^*)$ & V & 90 & 0.003 & 2.47 & FCI/AVTZ & Y \\
|
||||
273 & HPS & $^1A'' (n \ra \pi^*)$ & V & 90 & 0.001 & 1.59 & FCI/AVTZ & Y \\
|
||||
274 & HSiF & $^1A'' (\sigma \ra \pi^*)$ & V & 93 & 0.024 & 3.05 & FCI/AVTZ & Y \\
|
||||
275 & Hydrogen chloride & $^1\Pi $ & CT & 94 & 0.056 & 7.84 & FCI/AVTZ & Y \\
|
||||
276 & Hydrogen sulfide & $^1A_2 (n \ra 3p)$ & R & 94 & & 6.18 & FCI/AVTZ & Y \\
|
||||
277 & & $^1B_1 (n \ra 3p)$ & R & 94 & 0.063 & 6.24 & FCI/AVTZ & Y \\
|
||||
278 & & $^3A_2 (n \ra 3p)$ & R & 98 & & 5.81 & FCI/AVTZ & Y \\
|
||||
279 & & $^3B_1 (n \ra 3p)$ & R & 98 & & 5.88 & FCI/AVTZ & Y \\
|
||||
280 & Imidazole & $^1A'' (\pi \ra 3s)$ & R & 93 & 0.001 & 5.71 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
281 & & $^1A' (\pi \ra \pi^*)$ & V & 89 & 0.124 & 6.41 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
282 & & $^1A'' (n \ra \pi^*)$ & V & 93 & 0.028 & 6.50 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
283 & & $^1A' (\pi \ra 3p)$ & R & 88 & 0.035 & 6.83 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N \\
|
||||
284 & & $^3A' (\pi \ra \pi^*)$ & V & 98 & & 4.73 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
285 & & $^3A'' (\pi \ra 3s)$ & R & 97 & & 5.66 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
286 & & $^3A' (\pi \ra \pi^*)$ & V & 97 & & 5.74 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
287 & & $^3A'' (n \ra \pi^*)$ & V & 97 & & 6.31 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
288 & Isobutene & $^1B_1 (\pi \ra 3s)$ & R & 94 & 0.006 & 6.46 & CCSDT/AVTZ & Y \\
|
||||
289 & & $^1A_1 (\pi \ra 3p)$ & R & 94 & 0.228 & 7.01 & CCSDT/AVTZ & Y \\
|
||||
290 & & $^3A_1 (\pi \ra \pi^*)$ & V & 98 & & 4.53 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
291 & Ketene & $^1A_2 (\pi \ra \pi^*)$ & V & 91 & & 3.85 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
292 & & $^1B_1 (n \ra 3s)$ & R & 93 & 0.035 & 6.01 & FCI/AVTZ & Y \\
|
||||
293 & & $^1A_1 (\pi \ra \pi^*)$ & V & 92 & 0.154 & 7.25 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
294 & & $^1A_2 (\pi \ra 3p)$ & R & 94 & & 7.18 & exFCI/AVTZ & Y \\
|
||||
295 & & $^3A_2 (n \ra \pi^*)$ & V & 91 & & 3.77 & exFCI/AVTZ & Y \\
|
||||
296 & & $^3A_1 (\pi \ra \pi^*)$ & V & 98 & & 5.61 & exFCI/AVTZ & Y \\
|
||||
297 & & $^3B_1 (n \ra 3p)$ & R & 98 & & 5.79 & exFCI/AVTZ & Y \\
|
||||
298 & & $^3A_2 (\pi \ra 3p)$ & R & 94 & & 7.12 & exFCI/AVTZ & Y \\
|
||||
299 & & $^1A^" [F] (\pi \ra \pi^*)$ & V & 87 & 0. & 1.00 & exFCI/AVTZ & Y \\
|
||||
300 & Maleimide & $^1B_1 (n \ra \pi^*)$ & V & 87 & 0. & 3.80 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
294 & & $^1A_2 (\pi \ra 3p)$ & R & 94 & & 7.18 & FCI/AVTZ & Y \\
|
||||
295 & & $^3A_2 (n \ra \pi^*)$ & V & 91 & & 3.77 & FCI/AVTZ & Y \\
|
||||
296 & & $^3A_1 (\pi \ra \pi^*)$ & V & 98 & & 5.61 & FCI/AVTZ & Y \\
|
||||
297 & & $^3B_1 (n \ra 3p)$ & R & 98 & & 5.79 & FCI/AVTZ & Y \\
|
||||
298 & & $^3A_2 (\pi \ra 3p)$ & R & 94 & & 7.12 & FCI/AVTZ & Y \\
|
||||
299 & & $^1A^" [F] (\pi \ra \pi^*)$ & V & 87 & 0. & 1.00 & FCI/AVTZ & Y \\
|
||||
300 & Maleimide & $^1B_1 (n \ra \pi^*)$ & V & 87 & 0. & 3.80 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
301 & & $^1A_2 (n \ra \pi^*)$ & V & 85 & & 4.52 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
302 & & $^1B_2 (\pi \ra \pi^*)$ & V & 88 & 0.025 & 4.89 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
303 & & $^1B_2 (\pi \ra \pi^*)$ & V & 89 & 0.373 & 6.21 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
304 & & $^1B_2 (n \ra 3s)$ & R & 89 & 0.034 & 7.20 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
305 & & $^3B_1 (n \ra \pi^*)$ & V & 96 & & 3.57 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
306 & & $^3B_2 (\pi \ra \pi^*)$ & V & 98 & & 3.74 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
307 & & $^3B_2 (\pi \ra \pi^*)$ & V & 96 & & 4.24 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
302 & & $^1B_2 (\pi \ra \pi^*)$ & V & 88 & 0.025 & 4.89 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
303 & & $^1B_2 (\pi \ra \pi^*)$ & V & 89 & 0.373 & 6.21 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
304 & & $^1B_2 (n \ra 3s)$ & R & 89 & 0.034 & 7.20 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
305 & & $^3B_1 (n \ra \pi^*)$ & V & 96 & & 3.57 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
306 & & $^3B_2 (\pi \ra \pi^*)$ & V & 98 & & 3.74 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
307 & & $^3B_2 (\pi \ra \pi^*)$ & V & 96 & & 4.24 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
308 & & $^3A_2 (n \ra \pi^*)$ & V & 96 & & 4.32 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
309 & Methanimine & $^1A^" (n \ra \pi^*)$ & V & 90 & 0.003 & 5.23 & exFCI/AVTZ & Y \\
|
||||
310 & & $^3A^" (n \ra \pi^*)$ & V & 98 & & 4.65 & exFCI/AVTZ & Y \\
|
||||
311 & Methylenecyclopropene & $^1B_2 (\pi \ra \pi^*)$ & V & 85 & 0.011 & 4.28 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
312 & & $^1B_1 (\pi \ra 3s)$ & R & 93 & 0.005 & 5.44 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
313 & & $^1A_2 (\pi \ra 3p)$ & R & 93 & & 5.96 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
309 & Methanimine & $^1A^" (n \ra \pi^*)$ & V & 90 & 0.003 & 5.23 & FCI/AVTZ & Y \\
|
||||
310 & & $^3A^" (n \ra \pi^*)$ & V & 98 & & 4.65 & FCI/AVTZ & Y \\
|
||||
311 & Methylenecyclopropene & $^1B_2 (\pi \ra \pi^*)$ & V & 85 & 0.011 & 4.28 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
312 & & $^1B_1 (\pi \ra 3s)$ & R & 93 & 0.005 & 5.44 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
313 & & $^1A_2 (\pi \ra 3p)$ & R & 93 & & 5.96 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
314 & & $^1A_1 (\pi \ra \pi^*)$ & V & 92 & 0.224 & 6.12 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & N \\
|
||||
315 & & $^3B_2 (\pi \ra \pi^*)$ & V & 97 & & 3.49 & CCSDT/AVTZ & Y \\
|
||||
315 & & $^3B_2 (\pi \ra \pi^*)$ & V & 97 & & 3.49 & CCSDT/AVTZ & Y \\
|
||||
316 & & $^3A_1 (\pi \ra \pi^*)$ & V & 98 & & 4.74 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
317 & Naphthalene & $^1B_{3u} (\pi \ra \pi^*)$ & V & 85 & 0. & 4.27 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
318 & & $^1B_{2u} (\pi \ra \pi^*)$ & V & 90 & 0.067 & 4.90 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
317 & Naphthalene & $^1B_{3u} (\pi \ra \pi^*)$ & V & 85 & 0. & 4.27 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
318 & & $^1B_{2u} (\pi \ra \pi^*)$ & V & 90 & 0.067 & 4.90 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
319 & & $^1A_u (\pi \ra 3s)$ & R & 92 & & 5.65 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
320 & & $^1B_{1g} (\pi \ra \pi^*)$ & V & 84 & & 5.84 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
320 & & $^1B_{1g} (\pi \ra \pi^*)$ & V & 84 & & 5.84 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
321 & & $^1A_g (\pi \ra \pi^*)$ & V & 83 & & 5.89 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N \\
|
||||
322 & & $^1B_{3g} (\pi \ra 3p)$ & R & 92 & & 6.07 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
323 & & $^1B_{2g} (\pi \ra 3p)$ & R & 92 & & 6.09 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
324 & & $^1B_{3u} (\pi \ra \pi^*)$ & V & 90 & n.d. & 6.19 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N \\
|
||||
325 & & $^1B_{1u} (\pi \ra 3s)$ & R & 91 & n.d. & 6.33 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
326 & & $^1B_{2u} (\pi \ra \pi^*)$ & V & 90 & n.d. & 6.42 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
327 & & $^1B_{1g} (\pi \ra \pi^*)$ & V & 87 & & 6.48 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
322 & & $^1B_{3g} (\pi \ra 3p)$ & R & 92 & & 6.07 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
323 & & $^1B_{2g} (\pi \ra 3p)$ & R & 92 & & 6.09 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
324 & & $^1B_{3u} (\pi \ra \pi^*)$ & V & 90 & (\text{n.d.}) & 6.19 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N \\
|
||||
325 & & $^1B_{1u} (\pi \ra 3s)$ & R & 91 & (\text{n.d.}) & 6.33 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
326 & & $^1B_{2u} (\pi \ra \pi^*)$ & V & 90 & (\text{n.d.}) & 6.42 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
327 & & $^1B_{1g} (\pi \ra \pi^*)$ & V & 87 & & 6.48 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
328 & & $^1A_g (\pi \ra \pi^*)$ & V & 71 & & 6.87 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
329 & & $^3B_{2u} (\pi \ra \pi^*)$ & V & 97 & & 3.17 & CC3/AVTZ & N \\
|
||||
330 & & $^3B_{3u} (\pi \ra \pi^*)$ & V & 96 & & 4.16 & CC3/AVTZ & N \\
|
||||
331 & & $^3B_{1g} (\pi \ra \pi^*)$ & V & 97 & & 4.48 & CC3/AVTZ & N \\
|
||||
332 & & $^3B_{2u} (\pi \ra \pi^*)$ & V & 96 & & 4.64 & CC3/AVTZ & N \\
|
||||
333 & & $^3B_{3u} (\pi \ra \pi^*)$ & V & 97 & & 4.95 & CC3/AVTZ & N \\
|
||||
329 & & $^3B_{2u} (\pi \ra \pi^*)$ & V & 97 & & 3.17 & CC3/AVTZ & N \\
|
||||
330 & & $^3B_{3u} (\pi \ra \pi^*)$ & V & 96 & & 4.16 & CC3/AVTZ & N \\
|
||||
331 & & $^3B_{1g} (\pi \ra \pi^*)$ & V & 97 & & 4.48 & CC3/AVTZ & N \\
|
||||
332 & & $^3B_{2u} (\pi \ra \pi^*)$ & V & 96 & & 4.64 & CC3/AVTZ & N \\
|
||||
333 & & $^3B_{3u} (\pi \ra \pi^*)$ & V & 97 & & 4.95 & CC3/AVTZ & N \\
|
||||
334 & & $^3A_g (\pi \ra \pi^*)$ & V & 97 & & 5.49 & CC3/AVTZ & N \\
|
||||
335 & & $^3B_{1g} (\pi \ra \pi^*)$ & V & 95 & & 6.17 & CC3/AVTZ & N \\
|
||||
335 & & $^3B_{1g} (\pi \ra \pi^*)$ & V & 95 & & 6.17 & CC3/AVTZ & N \\
|
||||
336 & & $^3A_g (\pi \ra \pi^*)$ & V & 95 & & 6.39 & CC3/AVTZ & N \\
|
||||
337 & Nitrosomethane & $^1A'' (n \ra \pi^*)$ & V & 93 & 0. & 1.96 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
338 & & $^1A' (\text{double})$ & V & 2 & 0. & 4.76 & exFCI/AVTZ & Y \\
|
||||
339 & & $^1A' n.d.$ & R & 90 & 0.006 & 6.29 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
340 & & $^3A'' (n \ra \pi^*)$ & V & 98 & & 1.16 & exFCI/AVTZ & Y \\
|
||||
341 & & $^3A' (\pi \ra \pi^*)$ & V & 98 & & 5.60 & exFCI/AVTZ & Y \\
|
||||
342 & & $^1A'' [F] (n \ra \pi^*)$ & V & 92 & 0. & 1.67 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
343 & Nitroxyl (HNO) & $^1A'' (n \ra \pi^*)$ & V & 93 & 0. & 1.74 & exFCI/AVTZ & Y \\
|
||||
344 & & $^1A' (\text{double})$ & V & 0 & 0. & 4.33 & exFCI/AVTZ & Y \\
|
||||
345 & & $^1A' n.d.$ & R & 92 & 0.038 & 6.27 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
346 & & $^3A'' (n \ra \pi^*)$ & V & 99 & & 0.88 & exFCI/AVTZ & Y \\
|
||||
347 & & $^3A' (\pi \ra \pi^*)$ & V & 98 & & 5.61 & exFCI/AVTZ & Y \\
|
||||
348 & Octatetraene & $^1B_u (\pi \ra \pi^*)$ & V & 91 & n.d. & 4.78 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
337 & Nitrosomethane & $^1A'' (n \ra \pi^*)$ & V & 93 & 0. & 1.96 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
338 & & $^1A' (\text{double})$ & V & 2 & 0. & 4.76 & FCI/AVTZ & Y \\
|
||||
339 & & $^1A' (\text{n.d.})$ & R & 90 & 0.006 & 6.29 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
340 & & $^3A'' (n \ra \pi^*)$ & V & 98 & & 1.16 & FCI/AVTZ & Y \\
|
||||
341 & & $^3A' (\pi \ra \pi^*)$ & V & 98 & & 5.60 & FCI/AVTZ & Y \\
|
||||
342 & & $^1A'' [F] (n \ra \pi^*)$ & V & 92 & 0. & 1.67 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
343 & Nitroxyl (HNO) & $^1A'' (n \ra \pi^*)$ & V & 93 & 0. & 1.74 & FCI/AVTZ & Y \\
|
||||
344 & & $^1A' (\text{double})$ & V & 0 & 0. & 4.33 & FCI/AVTZ & Y \\
|
||||
345 & & $^1A' (\text{n.d.})$ & R & 92 & 0.038 & 6.27 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
346 & & $^3A'' (n \ra \pi^*)$ & V & 99 & & 0.88 & FCI/AVTZ & Y \\
|
||||
347 & & $^3A' (\pi \ra \pi^*)$ & V & 98 & & 5.61 & FCI/AVTZ & Y \\
|
||||
348 & Octatetraene & $^1B_u (\pi \ra \pi^*)$ & V & 91 & (\text{n.d.}) & 4.78 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
349 & & $^1A_g (\pi \ra \pi^*)$ & V & 63 & & 4.90 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N \\
|
||||
350 & & $^3B_u (\pi \ra \pi^*)$ & V & 97 & & 2.36 & CC3/AVTZ & N \\
|
||||
351 & & $^3A_g (\pi \ra \pi^*)$ & V & 98 & & 3.73 & CC3/AVTZ & N \\
|
||||
352 & Propynal & $ ^1A'' (n \ra \pi^*)$ & V & 89 & 0. & 3.80 & CCSDT/AVTZ & Y \\
|
||||
353 & & $^1A'' (\pi \ra \pi^*)$ & V & 92 & 0. & 5.54 & CCSDT/AVTZ & Y \\
|
||||
354 & & $^3A'' (n \ra \pi^*)$ & V & 97 & & 3.47 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
355 & & $^3A' (\pi \ra \pi^*)$ & V & 98 & & 4.47 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
356 & Pyrazine & $^1B_{3u} (n \ra \pi^*)$ & V & 90 & 0.006 & 4.15 & CCSDT/AVTZ & Y \\
|
||||
357 & & $^1A_u (n \ra \pi^*)$ & V & 88 & & 4.98 & CCSDT/AVTZ & Y \\
|
||||
358 & & $^1B_{2u} (\pi \ra \pi^*)$ & V & 86 & 0.078 & 5.02 & CCSDT/AVTZ & Y \\
|
||||
359 & & $^1B_{2g} (n \ra \pi^*)$ & V & 85 & & 5.71 & CCSDT/AVTZ & Y \\
|
||||
360 & & $^1A_g (n \ra 3s)$ & R & 91 & & 6.65 & CCSDT/AVTZ & Y \\
|
||||
361 & & $^1B_{1g} (n \ra \pi^*)$ & V & 84 & & 6.74 & CCSDT/AVTZ & Y \\
|
||||
362 & & $^1B_{1u} (\pi \ra \pi^*)$ & V & 92 & 0.063 & 6.88 & CCSDT/AVTZ & Y \\
|
||||
363 & & $^1B_{1g} (\pi \ra 3s)$ & R & 93 & & 7.21 & CCSDT/AVTZ & Y \\
|
||||
364 & & $^1B_{2u} (n \ra 3p)$ & R & 90 & 0.037 & 7.24 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
365 & & $^1B_{1u} (n \ra 3p)$ & R & 91 & 0.128 & 7.44 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
366 & & $^1B_{1u} (\pi \ra \pi^*)$ & V & 90 & 0.285 & 7.98 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N \\
|
||||
367 & & $^1A_g (\text{double})$ & V & 12 & & 8.04 & NEVPT2/AVTZ & N \\
|
||||
368 & & $^1A_g (\pi \ra \pi^*)$ & V & 71 & & 8.69 & CC3/AVTZ & N \\
|
||||
369 & & $^3B_{3u} (n \ra \pi^*)$ & V & 97 & & 3.59 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
370 & & $^3B_{1u} (\pi \ra \pi^*)$ & V & 98 & & 4.35 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
371 & & $^3B_{2u} (\pi \ra \pi^*)$ & V & 97 & & 4.39 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
372 & & $^3A_u (n \ra \pi^*)$ & V & 96 & & 4.93 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
373 & & $^3B_{2g} (n \ra \pi^*)$ & V & 97 & & 5.08 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
374 & & $^3B_{1u} (\pi \ra \pi^*)$ & V & 97 & & 5.28 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
375 & Pyridazine & $^1B_1 (n \ra \pi^*)$ & V & 89 & 0.005 & 3.83 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
376 & & $^1A_2 (n \ra \pi^*)$ & V & 86 & & 4.37 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
352 & Propynal & $ ^1A'' (n \ra \pi^*)$ & V & 89 & 0. & 3.80 & CCSDT/AVTZ & Y \\
|
||||
353 & & $^1A'' (\pi \ra \pi^*)$ & V & 92 & 0. & 5.54 & CCSDT/AVTZ & Y \\
|
||||
354 & & $^3A'' (n \ra \pi^*)$ & V & 97 & & 3.47 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
355 & & $^3A' (\pi \ra \pi^*)$ & V & 98 & & 4.47 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
356 & Pyrazine & $^1B_{3u} (n \ra \pi^*)$ & V & 90 & 0.006 & 4.15 & CCSDT/AVTZ & Y \\
|
||||
357 & & $^1A_u (n \ra \pi^*)$ & V & 88 & & 4.98 & CCSDT/AVTZ & Y \\
|
||||
358 & & $^1B_{2u} (\pi \ra \pi^*)$ & V & 86 & 0.078 & 5.02 & CCSDT/AVTZ & Y \\
|
||||
359 & & $^1B_{2g} (n \ra \pi^*)$ & V & 85 & & 5.71 & CCSDT/AVTZ & Y \\
|
||||
360 & & $^1A_g (n \ra 3s)$ & R & 91 & & 6.65 & CCSDT/AVTZ & Y \\
|
||||
361 & & $^1B_{1g} (n \ra \pi^*)$ & V & 84 & & 6.74 & CCSDT/AVTZ & Y \\
|
||||
362 & & $^1B_{1u} (\pi \ra \pi^*)$ & V & 92 & 0.063 & 6.88 & CCSDT/AVTZ & Y \\
|
||||
363 & & $^1B_{1g} (\pi \ra 3s)$ & R & 93 & & 7.21 & CCSDT/AVTZ & Y \\
|
||||
364 & & $^1B_{2u} (n \ra 3p)$ & R & 90 & 0.037 & 7.24 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
365 & & $^1B_{1u} (n \ra 3p)$ & R & 91 & 0.128 & 7.44 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
366 & & $^1B_{1u} (\pi \ra \pi^*)$ & V & 90 & 0.285 & 7.98 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N \\
|
||||
367 & & $^1A_g (\text{double})$ & V & 12 & & 8.04 & NEVPT2/AVTZ & N \\
|
||||
368 & & $^1A_g (\pi \ra \pi^*)$ & V & 71 & & 8.69 & CC3/AVTZ & N \\
|
||||
369 & & $^3B_{3u} (n \ra \pi^*)$ & V & 97 & & 3.59 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
370 & & $^3B_{1u} (\pi \ra \pi^*)$ & V & 98 & & 4.35 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
371 & & $^3B_{2u} (\pi \ra \pi^*)$ & V & 97 & & 4.39 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
372 & & $^3A_u (n \ra \pi^*)$ & V & 96 & & 4.93 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
373 & & $^3B_{2g} (n \ra \pi^*)$ & V & 97 & & 5.08 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
374 & & $^3B_{1u} (\pi \ra \pi^*)$ & V & 97 & & 5.28 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
375 & Pyridazine & $^1B_1 (n \ra \pi^*)$ & V & 89 & 0.005 & 3.83 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
376 & & $^1A_2 (n \ra \pi^*)$ & V & 86 & & 4.37 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
377 & & $^1A_1 (\pi \ra \pi^*)$ & V & 85 & 0.016 & 5.26 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
378 & & $^1A_2 (n \ra \pi^*)$ & V & 86 & & 5.72 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
379 & & $^1B_2 (n \ra 3s)$ & R & 88 & 0.001 & 6.17 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
380 & & $^1B_1 (n \ra \pi^*)$ & V & 87 & 0.004 & 6.37 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
381 & & $^1B_2 (\pi \ra \pi^*)$ & V & 90 & 0.010 & 6.75 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
382 & & $^3B_1 (n \ra \pi^*)$ & V & 97 & & 3.19 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
383 & & $^3A_2 (n \ra \pi^*)$ & V & 96 & & 4.11 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
384 & & $^3B_2 (\pi \ra \pi^*)$ & V & 98 & & 4.34 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N \\
|
||||
385 & & $^3A_1 (\pi \ra \pi^*)$ & V & 97 & & 4.82 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
386 & Pyridine & $^1B_1 (n \ra \pi^*)$ & V & 88 & 0.004 & 4.95 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
387 & & $^1B_2 (\pi \ra \pi^*)$ & V & 86 & 0.028 & 5.14 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
388 & & $^1A_2 (n \ra \pi^*)$ & V & 87 & & 5.40 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
389 & & $^1A_1 (\pi \ra \pi^*)$ & V & 92 & 0.010 & 6.62 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
390 & & $^1A_1 (n \ra 3s)$ & R & 89 & 0.011 & 6.76 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
391 & & $^1A_2 (\pi \ra 3s)$ & R & 93 & & 6.82 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
392 & & $^1B_1 (\pi \ra 3p)$ & R & 93 & 0.045 & 7.38 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
393 & & $^1A_1 (\pi \ra \pi^*)$ & V & 90 & 0.291 & 7.39 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
394 & & $^1B_2 (\pi \ra \pi^*)$ & V & 90 & 0.319 & 7.40 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N \\
|
||||
395 & & $^3A_1 (\pi \ra \pi^*)$ & V & 98 & & 4.30 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
396 & & $^3B_1 (n \ra \pi^*)$ & V & 97 & & 4.46 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
397 & & $^3B_2 (\pi \ra \pi^*)$ & V & 97 & & 4.79 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
398 & & $^3A_1 (\pi \ra \pi^*)$ & V & 97 & & 5.04 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
399 & & $^3A_2 (n \ra \pi^*)$ & V & 95 & & 5.36 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
400 & & $^3B_2 (\pi \ra \pi^*)$ & V & 97 & & 6.24 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
401 & Pyrimidine & $^1B_1 (n \ra \pi^*)$ & V & 88 & 0.005 & 4.44 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
402 & & $^1A_2 (n \ra \pi^*)$ & V & 88 & & 4.85 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
403 & & $^1B_2 (\pi \ra \pi^*)$ & V & 86 & 0.028 & 5.38 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
404 & & $^1A_2 (n \ra \pi^*)$ & V & 86 & & 5.92 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
405 & & $^1B_1 (n \ra \pi^*)$ & V & 86 & 0.005 & 6.26 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
406 & & $^1B_2 (n \ra 3s)$ & R & 90 & 0.005 & 6.70 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
407 & & $^1A_1 (\pi \ra \pi^*)$ & V & 91 & 0.036 & 6.88 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
408 & & $^3B_1 (n \ra \pi^*)$ & V & 96 & & 4.09 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
409 & & $^3A_1 (\pi \ra \pi^*)$ & V & 98 & & 4.51 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N \\
|
||||
410 & & $^3A_2 (n \ra \pi^*)$ & V & 96 & & 4.66 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
411 & & $^3B_2 (\pi \ra \pi^*)$ & V & 97 & & 4.96 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
412 & Pyrrole & $^1A_2 (\pi \ra 3s)$ & R & 92 & & 5.24 & CCSDT/AVTZ & Y \\
|
||||
413 & & $^1B_1 (\pi \ra 3p)$ & R & 92 & 0.015 & 6.00 & CCSDT/AVTZ & Y \\
|
||||
414 & & $^1A_2 (\pi \ra 3p)$ & R & 93 & & 6.00 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
415 & & $^1B_2 (\pi \ra \pi^*)$ & V & 92 & 0.164 & 6.26 & CCSDT/AVTZ & Y \\
|
||||
416 & & $^1A_1 (\pi \ra \pi^*)$ & V & 86 & 0.001 & 6.30 & CCSDT/AVTZ & Y \\
|
||||
417 & & $^1B_2 (\pi \ra 3p)$ & R & 92 & 0.003 & 6.83 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
418 & & $^3B_2 (\pi \ra \pi^*)$ & V & 98 & & 4.51 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
419 & & $^3A_2 (\pi \ra 3s)$ & R & 97 & & 5.21 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
420 & & $^3A_1 (\pi \ra \pi^*)$ & V & 97 & & 5.45 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
421 & & $^3B_1 (\pi \ra 3p)$ & R & 97 & & 5.91 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
422 & SiCl2 & $^1B_1 (\si \ra \pi^*)$ & V & 92 & 0.031 & 3.91 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
423 & & $^3B_1 (\si \ra \pi^*)$ & V & 98 & & 2.48 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
424 & Silylidene & $^1A_2 n.d.$ & R & 92 & & 2.11 & exFCI/AVTZ & Y \\
|
||||
425 & & $^1B_2 n.d.$ & R & 88 & 0.033 & 3.78 & exFCI/AVTZ & Y \\
|
||||
426 & Streptocyanine-1 & $^1B_2 (\pi \ra \pi^*)$ & V & 88 & 0.347 & 7.13 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
427 & & $^3B_2 (\pi \ra \pi^*)$ & V & 98 & & 5.52 & exFCI/AVTZ & Y \\
|
||||
428 & Streptocyanine-3 & $^1B_2 (\pi \ra \pi^*)$ & V & 87 & 0.755 & 4.82 & exFCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
429 & & $^3B_2 (\pi \ra \pi^*)$ & V & 98 & & 3.44 & exFCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
430 & Streptocyanine-5 & $^1B_2 (\pi \ra \pi^*)$ & V & 85 & 1.182 & 3.64 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
431 & & $^3B_2 (\pi \ra \pi^*)$ & V & 97 & & 2.47 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
432 & Tetrazine & $^1B_{3u} (n \ra \pi^*)$ & V & 89 & 0.006 & 2.47 & CCSDT/AVTZ & Y \\
|
||||
433 & & $^1A_u (n \ra \pi^*)$ & V & 87 & & 3.69 & CCSDT/AVTZ & Y \\
|
||||
434 & & $^1A_g (\text{double})$ & V & 0 & & 4.61 & NEVPT2/AVTZ & N \\
|
||||
435 & & $^1B_{1g} (n \ra \pi^*)$ & V & 83 & & 4.93 & CCSDT/AVTZ & Y \\
|
||||
436 & & $^1B_{2u} (\pi \ra \pi^*)$ & V & 85 & 0.055 & 5.21 & CCSDT/AVTZ & Y \\
|
||||
437 & & $^1B_{2g} (n \ra \pi^*)$ & V & 81 & & 5.45 & CCSDT/AVTZ & Y \\
|
||||
438 & & $^1A_u (n \ra \pi^*)$ & V & 87 & & 5.53 & CCSDT/AVTZ & Y \\
|
||||
439 & & $^1B_{3g} (\text{double})$ & V & 0 & & 6.15 & NEVPT2/AVTZ & N \\
|
||||
440 & & $^1B_{2g} (n \ra \pi^*)$ & V & 80 & & 6.12 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
441 & & $^1B_{1g} (n \ra \pi^*)$ & V & 85 & & 6.91 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
442 & & $^3B_{3u} (n \ra \pi^*)$ & V & 97 & & 1.85 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
443 & & $^3A_u (n \ra \pi^*)$ & V & 96 & & 3.45 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
444 & & $^3B_{1g} (n \ra \pi^*)$ & V & 97 & & 4.20 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
445 & & $^1B_{1u} (\pi \ra \pi^*)$ & V & 98 & & 4.49 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N \\
|
||||
446 & & $^3B_{2u} (\pi \ra \pi^*)$ & V & 97 & & 4.52 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
447 & & $^3B_{2g} (n \ra \pi^*)$ & V & 96 & & 5.04 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
448 & & $^3A_u (n \ra \pi^*)$ & V & 96 & & 5.11 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
449 & & $^3B_{3g} (\text{double})$ & V & 5 & & 5.51 & NEVPT2/AVTZ & N \\
|
||||
450 & & $^3B_{1u} (\pi \ra \pi^*)$ & V & 96 & & 5.42 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
451 & Thioacetone & $^1A_2 (n \ra \pi^*)$ & V & 88 & & 2.53 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
452 & & $^1B_2 (n \ra 3s)$ & R & 91 & 0.052 & 5.56 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
453 & & $^1A_1 (\pi \ra \pi^*)$ & V & 90 & 0.242 & 5.88 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
454 & & $^1B_2 (n \ra 3p)$ & R & 92 & 0.028 & 6.51 & CCSDTQ/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
455 & & $^1A_1 (n \ra 3p)$ & R & 91 & 0.023 & 6.61 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
456 & & $^3A_2 (n \ra \pi^*)$ & V & 97 & & 2.33 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
457 & & $^3A_1 (\pi \ra \pi^*)$ & V & 98 & & 3.45 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
458 & Thioacrolein & $^1A'' (n \ra \pi^*)$ & V & 86 & 0. & 2.11 & CCSDT/AVTZ & Y \\
|
||||
459 & & $^3A'' (n \ra \pi^*)$ & V & 96 & & 1.91 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
460 & Thioformaldehyde & $^1A_2 (n \ra \pi^*)$ & V & 89 & & 2.22 & exFCI/AVTZ & Y \\
|
||||
461 & & $^1B_2 (n \ra 3s)$ & R & 92 & 0.012 & 5.96 & exFCI/AVTZ & Y \\
|
||||
462 & & $^1A_1 (\pi \ra \pi^*)$ & V & 90 & 0.178 & 6.38 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
463 & & $^3A_2 (n \ra \pi^*)$ & V & 97 & & 1.94 & exFCI/AVTZ & Y \\
|
||||
464 & & $^3A_1 (\pi \ra \pi^*)$ & V & 98 & & 3.43 & exFCI/AVTZ & Y \\
|
||||
465 & & $^3B_2 (n \ra 3s)$ & R & 97 & & 5.72 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
466 & & $^1A_2 [F] (n \ra \pi^*)$ & V & 87 & & 1.95 & exFCI/AVTZ & Y \\
|
||||
467 & Thiophene & $^1A_1 (\pi \ra \pi^*)$ & V & 87 & 0.070 & 5.64 & CCSDT/AVTZ & Y \\
|
||||
468 & & $^1B_2 (\pi \ra \pi^*)$ & V & 91 & 0.079 & 5.98 & CCSDT/AVTZ & Y \\
|
||||
469 & & $^1A_2 (\pi \ra 3s)$ & R & 92 & & 6.14 & CCSDT/AVTZ & Y \\
|
||||
470 & & $^1B_1 (\pi \ra 3p)$ & R & 90 & 0.010 & 6.14 & CCSDT/AVTZ & Y \\
|
||||
471 & & $^1A_2 (\pi \ra 3p)$ & R & 91 & & 6.21 & CCSDT/AVTZ & Y \\
|
||||
472 & & $^1B_1 (\pi \ra 3s)$ & R & 92 & 0. & 6.49 & CCSDT/AVTZ & Y \\
|
||||
473 & & $^1B_2 (\pi \ra 3p)$ & R & 92 & 0.082 & 7.29 & CCSDT/AVTZ & Y \\
|
||||
474 & & $^1A_1 (\pi \ra \pi^*)$ & V & 86 & 0.314 & 7.31 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N \\
|
||||
475 & & $^3B_2 (\pi \ra \pi^*)$ & V & 98 & & 3.97 & exFCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
476 & & $^3A_1 (\pi \ra \pi^*)$ & V & 97 & & 4.76 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
477 & & $^3B_1 (\pi \ra 3p)$ & R & 96 & & 5.93 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
478 & & $^3A_2 (\pi \ra 3s)$ & R & 97 & & 6.08 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
479 & Thiopropynal & $^1A'' (n \ra \pi^*)$ & V & 87 & 0. & 2.03 & CCSDT/AVTZ & Y \\
|
||||
480 & & $^3A'' (n \ra \pi^*)$ & V & 97 & & 1.80 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
481 & Triazine & $^1A_1'' (n \ra \pi^*)$ & V & 88 & & 4.72 & CCSDT/AVTZ & Y \\
|
||||
482 & & $^1A_2'' (n \ra \pi^*)$ & V & 88 & 0.014 & 4.75 & CCSDT/AVTZ & Y \\
|
||||
483 & & $^1E'' (n \ra \pi^*)$ & V & 88 & & 4.78 & CCSDT/AVTZ & Y \\
|
||||
484 & & $^1A_2' (\pi \ra \pi^*)$ & V & 85 & & 5.75 & CCSDT/AVTZ & Y \\
|
||||
485 & & $^1A_1' (\pi \ra \pi^*)$ & V & 90 & & 7.24 & CCSDT/AVTZ & Y \\
|
||||
486 & & $^1E' (n \ra 3s)$ & R & 90 & 0.016 & 7.32 & CCSDT/AVTZ & Y \\
|
||||
487 & & $^1E'' (n \ra \pi^*)$ & V & 82 & & 7.78 & CCSDT/AVTZ & Y \\
|
||||
488 & & $^1E' (\pi \ra \pi^*)$ & V & 90 & 0.451 & 7.94 & CCSDT/AVTZ & Y \\
|
||||
489 & & $^3A_2'' (n \ra \pi^*)$ & V & 96 & & 4.33 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
490 & & $^3E'' (n \ra \pi^*)$ & V & 96 & & 4.51 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
491 & & $^3A_1'' (n \ra \pi^*)$ & V & 96 & & 4.73 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
492 & & $^3A_1' (\pi \ra \pi^*)$ & V & 98 & & 4.85 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
493 & & $^3E' (\pi \ra \pi^*)$ & V & 96 & & 5.59 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
494 & & $^3A_2' (\pi \ra \pi^*)$ & V & 97 & & 6.62 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
495 & Water & $^1B_1 (n \ra 3s)$ & R & 93 & 0.054 & 7.62 & exFCI/AVTZ & Y \\
|
||||
496 & & $^1A_2 (n \ra 3p)$ & R & 93 & & 9.41 & exFCI/AVTZ & Y \\
|
||||
497 & & $^1A_1 (n \ra 3s)$ & R & 93 & 0.100 & 9.99 & exFCI/AVTZ & Y \\
|
||||
498 & & $^3B_1 (n \ra 3s)$ & R & 98 & & 7.25 & exFCI/AVTZ & Y \\
|
||||
499 & & $^3A_2 (n \ra 3p)$ & R & 98 & & 9.24 & exFCI/AVTZ & Y \\
|
||||
500 & & $^3A_1 (n \ra 3s)$ & R & 98 & & 9.54 & exFCI/AVTZ & Y \\
|
||||
378 & & $^1A_2 (n \ra \pi^*)$ & V & 86 & & 5.72 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
379 & & $^1B_2 (n \ra 3s)$ & R & 88 & 0.001 & 6.17 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
380 & & $^1B_1 (n \ra \pi^*)$ & V & 87 & 0.004 & 6.37 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
381 & & $^1B_2 (\pi \ra \pi^*)$ & V & 90 & 0.010 & 6.75 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
382 & & $^3B_1 (n \ra \pi^*)$ & V & 97 & & 3.19 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
383 & & $^3A_2 (n \ra \pi^*)$ & V & 96 & & 4.11 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
384 & & $^3B_2 (\pi \ra \pi^*)$ & V & 98 & & 4.34 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N \\
|
||||
385 & & $^3A_1 (\pi \ra \pi^*)$ & V & 97 & & 4.82 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
386 & Pyridine & $^1B_1 (n \ra \pi^*)$ & V & 88 & 0.004 & 4.95 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
387 & & $^1B_2 (\pi \ra \pi^*)$ & V & 86 & 0.028 & 5.14 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
388 & & $^1A_2 (n \ra \pi^*)$ & V & 87 & & 5.40 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
389 & & $^1A_1 (\pi \ra \pi^*)$ & V & 92 & 0.010 & 6.62 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
390 & & $^1A_1 (n \ra 3s)$ & R & 89 & 0.011 & 6.76 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
391 & & $^1A_2 (\pi \ra 3s)$ & R & 93 & & 6.82 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
392 & & $^1B_1 (\pi \ra 3p)$ & R & 93 & 0.045 & 7.38 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
393 & & $^1A_1 (\pi \ra \pi^*)$ & V & 90 & 0.291 & 7.39 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
394 & & $^1B_2 (\pi \ra \pi^*)$ & V & 90 & 0.319 & 7.40 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N \\
|
||||
395 & & $^3A_1 (\pi \ra \pi^*)$ & V & 98 & & 4.30 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
396 & & $^3B_1 (n \ra \pi^*)$ & V & 97 & & 4.46 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
397 & & $^3B_2 (\pi \ra \pi^*)$ & V & 97 & & 4.79 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
398 & & $^3A_1 (\pi \ra \pi^*)$ & V & 97 & & 5.04 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
399 & & $^3A_2 (n \ra \pi^*)$ & V & 95 & & 5.36 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
400 & & $^3B_2 (\pi \ra \pi^*)$ & V & 97 & & 6.24 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
401 & Pyrimidine & $^1B_1 (n \ra \pi^*)$ & V & 88 & 0.005 & 4.44 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
402 & & $^1A_2 (n \ra \pi^*)$ & V & 88 & & 4.85 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
403 & & $^1B_2 (\pi \ra \pi^*)$ & V & 86 & 0.028 & 5.38 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
404 & & $^1A_2 (n \ra \pi^*)$ & V & 86 & & 5.92 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
405 & & $^1B_1 (n \ra \pi^*)$ & V & 86 & 0.005 & 6.26 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
406 & & $^1B_2 (n \ra 3s)$ & R & 90 & 0.005 & 6.70 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
407 & & $^1A_1 (\pi \ra \pi^*)$ & V & 91 & 0.036 & 6.88 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
408 & & $^3B_1 (n \ra \pi^*)$ & V & 96 & & 4.09 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
409 & & $^3A_1 (\pi \ra \pi^*)$ & V & 98 & & 4.51 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N \\
|
||||
410 & & $^3A_2 (n \ra \pi^*)$ & V & 96 & & 4.66 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
411 & & $^3B_2 (\pi \ra \pi^*)$ & V & 97 & & 4.96 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
412 & Pyrrole & $^1A_2 (\pi \ra 3s)$ & R & 92 & & 5.24 & CCSDT/AVTZ & Y \\
|
||||
413 & & $^1B_1 (\pi \ra 3p)$ & R & 92 & 0.015 & 6.00 & CCSDT/AVTZ & Y \\
|
||||
414 & & $^1A_2 (\pi \ra 3p)$ & R & 93 & & 6.00 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
415 & & $^1B_2 (\pi \ra \pi^*)$ & V & 92 & 0.164 & 6.26 & CCSDT/AVTZ & Y \\
|
||||
416 & & $^1A_1 (\pi \ra \pi^*)$ & V & 86 & 0.001 & 6.30 & CCSDT/AVTZ & Y \\
|
||||
417 & & $^1B_2 (\pi \ra 3p)$ & R & 92 & 0.003 & 6.83 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
418 & & $^3B_2 (\pi \ra \pi^*)$ & V & 98 & & 4.51 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
419 & & $^3A_2 (\pi \ra 3s)$ & R & 97 & & 5.21 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
420 & & $^3A_1 (\pi \ra \pi^*)$ & V & 97 & & 5.45 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
421 & & $^3B_1 (\pi \ra 3p)$ & R & 97 & & 5.91 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
422 & SiCl2 & $^1B_1 (\sigma \ra \pi^*)$ & V & 92 & 0.031 & 3.91 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
423 & & $^3B_1 (\sigma \ra \pi^*)$ & V & 98 & & 2.48 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
424 & Silylidene & $^1A_2 (\text{n.d.})$ & R & 92 & & 2.11 & FCI/AVTZ & Y \\
|
||||
425 & & $^1B_2 (\text{n.d.})$ & R & 88 & 0.033 & 3.78 & FCI/AVTZ & Y \\
|
||||
426 & Streptocyanine-1 & $^1B_2 (\pi \ra \pi^*)$ & V & 88 & 0.347 & 7.13 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
427 & & $^3B_2 (\pi \ra \pi^*)$ & V & 98 & & 5.52 & FCI/AVTZ & Y \\
|
||||
428 & Streptocyanine-3 & $^1B_2 (\pi \ra \pi^*)$ & V & 87 & 0.755 & 4.82 & FCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
429 & & $^3B_2 (\pi \ra \pi^*)$ & V & 98 & & 3.44 & FCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
430 & Streptocyanine-5 & $^1B_2 (\pi \ra \pi^*)$ & V & 85 & 1.182 & 3.64 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
431 & & $^3B_2 (\pi \ra \pi^*)$ & V & 97 & & 2.47 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
432 & Tetrazine & $^1B_{3u} (n \ra \pi^*)$ & V & 89 & 0.006 & 2.47 & CCSDT/AVTZ & Y \\
|
||||
433 & & $^1A_u (n \ra \pi^*)$ & V & 87 & & 3.69 & CCSDT/AVTZ & Y \\
|
||||
434 & & $^1A_g (\text{double})$ & V & 0 & & 4.61 & NEVPT2/AVTZ & N \\
|
||||
435 & & $^1B_{1g} (n \ra \pi^*)$ & V & 83 & & 4.93 & CCSDT/AVTZ & Y \\
|
||||
436 & & $^1B_{2u} (\pi \ra \pi^*)$ & V & 85 & 0.055 & 5.21 & CCSDT/AVTZ & Y \\
|
||||
437 & & $^1B_{2g} (n \ra \pi^*)$ & V & 81 & & 5.45 & CCSDT/AVTZ & Y \\
|
||||
438 & & $^1A_u (n \ra \pi^*)$ & V & 87 & & 5.53 & CCSDT/AVTZ & Y \\
|
||||
439 & & $^1B_{3g} (\text{double})$ & V & 0 & & 6.15 & NEVPT2/AVTZ & N \\
|
||||
440 & & $^1B_{2g} (n \ra \pi^*)$ & V & 80 & & 6.12 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
441 & & $^1B_{1g} (n \ra \pi^*)$ & V & 85 & & 6.91 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
442 & & $^3B_{3u} (n \ra \pi^*)$ & V & 97 & & 1.85 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
443 & & $^3A_u (n \ra \pi^*)$ & V & 96 & & 3.45 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
444 & & $^3B_{1g} (n \ra \pi^*)$ & V & 97 & & 4.20 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
445 & & $^1B_{1u} (\pi \ra \pi^*)$ & V & 98 & & 4.49 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N \\
|
||||
446 & & $^3B_{2u} (\pi \ra \pi^*)$ & V & 97 & & 4.52 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
447 & & $^3B_{2g} (n \ra \pi^*)$ & V & 96 & & 5.04 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
448 & & $^3A_u (n \ra \pi^*)$ & V & 96 & & 5.11 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
449 & & $^3B_{3g} (\text{double})$ & V & 5 & & 5.51 & NEVPT2/AVTZ & N \\
|
||||
450 & & $^3B_{1u} (\pi \ra \pi^*)$ & V & 96 & & 5.42 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
451 & Thioacetone & $^1A_2 (n \ra \pi^*)$ & V & 88 & & 2.53 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
452 & & $^1B_2 (n \ra 3s)$ & R & 91 & 0.052 & 5.56 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
453 & & $^1A_1 (\pi \ra \pi^*)$ & V & 90 & 0.242 & 5.88 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
454 & & $^1B_2 (n \ra 3p)$ & R & 92 & 0.028 & 6.51 & CCSDTQ/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
455 & & $^1A_1 (n \ra 3p)$ & R & 91 & 0.023 & 6.61 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
456 & & $^3A_2 (n \ra \pi^*)$ & V & 97 & & 2.33 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
457 & & $^3A_1 (\pi \ra \pi^*)$ & V & 98 & & 3.45 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
458 & Thioacrolein & $^1A'' (n \ra \pi^*)$ & V & 86 & 0. & 2.11 & CCSDT/AVTZ & Y \\
|
||||
459 & & $^3A'' (n \ra \pi^*)$ & V & 96 & & 1.91 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
460 & Thioformaldehyde & $^1A_2 (n \ra \pi^*)$ & V & 89 & & 2.22 & FCI/AVTZ & Y \\
|
||||
461 & & $^1B_2 (n \ra 3s)$ & R & 92 & 0.012 & 5.96 & FCI/AVTZ & Y \\
|
||||
462 & & $^1A_1 (\pi \ra \pi^*)$ & V & 90 & 0.178 & 6.38 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
463 & & $^3A_2 (n \ra \pi^*)$ & V & 97 & & 1.94 & FCI/AVTZ & Y \\
|
||||
464 & & $^3A_1 (\pi \ra \pi^*)$ & V & 98 & & 3.43 & FCI/AVTZ & Y \\
|
||||
465 & & $^3B_2 (n \ra 3s)$ & R & 97 & & 5.72 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
466 & & $^1A_2 [F] (n \ra \pi^*)$ & V & 87 & & 1.95 & FCI/AVTZ & Y \\
|
||||
467 & Thiophene & $^1A_1 (\pi \ra \pi^*)$ & V & 87 & 0.070 & 5.64 & CCSDT/AVTZ & Y \\
|
||||
468 & & $^1B_2 (\pi \ra \pi^*)$ & V & 91 & 0.079 & 5.98 & CCSDT/AVTZ & Y \\
|
||||
469 & & $^1A_2 (\pi \ra 3s)$ & R & 92 & & 6.14 & CCSDT/AVTZ & Y \\
|
||||
470 & & $^1B_1 (\pi \ra 3p)$ & R & 90 & 0.010 & 6.14 & CCSDT/AVTZ & Y \\
|
||||
471 & & $^1A_2 (\pi \ra 3p)$ & R & 91 & & 6.21 & CCSDT/AVTZ & Y \\
|
||||
472 & & $^1B_1 (\pi \ra 3s)$ & R & 92 & 0. & 6.49 & CCSDT/AVTZ & Y \\
|
||||
473 & & $^1B_2 (\pi \ra 3p)$ & R & 92 & 0.082 & 7.29 & CCSDT/AVTZ & Y \\
|
||||
474 & & $^1A_1 (\pi \ra \pi^*)$ & V & 86 & 0.314 & 7.31 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N \\
|
||||
475 & & $^3B_2 (\pi \ra \pi^*)$ & V & 98 & & 3.97 & FCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
476 & & $^3A_1 (\pi \ra \pi^*)$ & V & 97 & & 4.76 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
477 & & $^3B_1 (\pi \ra 3p)$ & R & 96 & & 5.93 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
478 & & $^3A_2 (\pi \ra 3s)$ & R & 97 & & 6.08 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
479 & Thiopropynal & $^1A'' (n \ra \pi^*)$ & V & 87 & 0. & 2.03 & CCSDT/AVTZ & Y \\
|
||||
480 & & $^3A'' (n \ra \pi^*)$ & V & 97 & & 1.80 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
481 & Triazine & $^1A_1'' (n \ra \pi^*)$ & V & 88 & & 4.72 & CCSDT/AVTZ & Y \\
|
||||
482 & & $^1A_2'' (n \ra \pi^*)$ & V & 88 & 0.014 & 4.75 & CCSDT/AVTZ & Y \\
|
||||
483 & & $^1E'' (n \ra \pi^*)$ & V & 88 & & 4.78 & CCSDT/AVTZ & Y \\
|
||||
484 & & $^1A_2' (\pi \ra \pi^*)$ & V & 85 & & 5.75 & CCSDT/AVTZ & Y \\
|
||||
485 & & $^1A_1' (\pi \ra \pi^*)$ & V & 90 & & 7.24 & CCSDT/AVTZ & Y \\
|
||||
486 & & $^1E' (n \ra 3s)$ & R & 90 & 0.016 & 7.32 & CCSDT/AVTZ & Y \\
|
||||
487 & & $^1E'' (n \ra \pi^*)$ & V & 82 & & 7.78 & CCSDT/AVTZ & Y \\
|
||||
488 & & $^1E' (\pi \ra \pi^*)$ & V & 90 & 0.451 & 7.94 & CCSDT/AVTZ & Y \\
|
||||
489 & & $^3A_2'' (n \ra \pi^*)$ & V & 96 & & 4.33 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
490 & & $^3E'' (n \ra \pi^*)$ & V & 96 & & 4.51 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
491 & & $^3A_1'' (n \ra \pi^*)$ & V & 96 & & 4.73 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
492 & & $^3A_1' (\pi \ra \pi^*)$ & V & 98 & & 4.85 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
493 & & $^3E' (\pi \ra \pi^*)$ & V & 96 & & 5.59 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
494 & & $^3A_2' (\pi \ra \pi^*)$ & V & 97 & & 6.62 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
495 & Water & $^1B_1 (n \ra 3s)$ & R & 93 & 0.054 & 7.62 & FCI/AVTZ & Y \\
|
||||
496 & & $^1A_2 (n \ra 3p)$ & R & 93 & & 9.41 & FCI/AVTZ & Y \\
|
||||
497 & & $^1A_1 (n \ra 3s)$ & R & 93 & 0.100 & 9.99 & FCI/AVTZ & Y \\
|
||||
498 & & $^3B_1 (n \ra 3s)$ & R & 98 & & 7.25 & FCI/AVTZ & Y \\
|
||||
499 & & $^3A_2 (n \ra 3p)$ & R & 98 & & 9.24 & FCI/AVTZ & Y \\
|
||||
500 & & $^3A_1 (n \ra 3s)$ & R & 98 & & 9.54 & FCI/AVTZ & Y \\
|
||||
|
|
|
|||
|
|
@ -90,7 +90,7 @@ cluster and selected configuration interaction calculations using increasingly l
|
|||
of vertical excitations is that it does not rely on any experimental values, avoiding potential biases inherently linked to experiments and facilitating theoretical cross comparisons. Following this
|
||||
composite protocol, we have been able to produce theoretical best estimate (TBEs) with the aug-cc-pVTZ basis set for each of these transitions, as well as basis set corrected TBEs (i.e., near
|
||||
the complete basis set limit) for some of them. The TBEs/aug-cc-pVTZ have been employed to benchmark a large number of (lower-order) wave function methods such as CIS(D), ADC(2), CC2,
|
||||
STEOM-CCSD, CCSD, CCSDR(3), CCSDT-3, ADC(3), CC3, NEVPT2, and others (including spin-scaled variants). In order to gather the huge number of data produced during the QUEST
|
||||
STEOM-CCSD, CCSD, CCSDR(3), CCSDT-3, ADC(3), CC3, NEVPT2, and others (including spin-scaled variants). In order to gather the huge amount of data produced during the QUEST
|
||||
project, we have created a website [\url{https://github.com/mveril/QUESTDB_website}] where one can easily test and compare the accuracy of a given method with respect to various variables
|
||||
such as the molecule size or its family, the nature of the excited states, the type of basis set, etc.
|
||||
%Add website address here
|
||||
|
|
@ -437,7 +437,7 @@ error (MSE), mean absolute error (MAE), root-mean square error (RMSE), and stand
|
|||
\begin{figure}
|
||||
\centering
|
||||
\includegraphics[width=\linewidth]{fig3}
|
||||
\caption{Molecules each of the five subsets making up the present QUEST dataset of highly-accurate vertical excitation energies:
|
||||
\caption{Molecules from each of the five subsets making up the present QUEST dataset of highly-accurate vertical excitation energies:
|
||||
QUEST\#1 (red), QUEST\#2 (magenta and/or underlined), QUEST\#3 (black), QUEST\#4 (green), and QUEST\#5 (blue).}
|
||||
\label{fig:molecules}
|
||||
\end{figure}
|
||||
|
|
@ -564,14 +564,14 @@ We discuss in this section the generation of the TBEs obtained with the aug-cc-p
|
|||
For the closed-shell compounds, the exhaustive list of TBEs can be found in Table \ref{tab:TBE} alongside various specifications: the molecule's name, the excitation, its nature (valence, Rydberg, or charge transfer), its oscillator strength (when spatially- and spin-allowed),
|
||||
and its percentage of single excitations $\%T_1$ (computed at the LR-CC3 level). All these quantities are computed with the same aug-cc-pVTZ basis.
|
||||
Importantly, we also report the composite approach considered to compute the TBEs (see column ``Method'').
|
||||
Following an ONIOM-like strategy \cite{Svensson_1996a,Svensson_1996b}, the TBEs are computed as ``A/SB + [B/TB - B/SB]'', where A/SB is the excitation energy computed with a method A in a smaller basis (SB), and B/SB and B/TB are excitation energies computed with a method B in the small basis and target basis TB = aug-cc-pVTZ, respectively.
|
||||
Following an ONIOM-like strategy \cite{Svensson_1996a,Svensson_1996b}, the TBEs are computed as ``A/SB + [B/TB - B/SB]'', where A/SB is the excitation energy computed with a method A in a smaller basis (SB), and B/SB and B/TB are excitation energies computed with a method B in the small basis and target basis TB, respectively.
|
||||
Table \ref{tab:rad} reports the TBEs for the open-shell molecules belonging to the QUEST\#4 subset.
|
||||
|
||||
Talking about numbers, the QUEST database is composed by 551 excitation energies, including 302 singlet, 197 triplet, 51 doublet, 412 valence, and 176 Rydberg excited states.
|
||||
Amongst the valence transitions on closed-shell compounds, 135 transitions correspond to $n \ra \pis$ excitations, 200 to $\pi \ra \pis$, and 23 are doubly-excited states. In terms of molecular sizes, 146 excitations are obtained
|
||||
Amongst the valence transitions in closed-shell compounds, 135 transitions correspond to $n \ra \pis$ excitations, 200 to $\pi \ra \pis$ excitations, and 23 are doubly-excited states. In terms of molecular sizes, 146 excitations are obtained
|
||||
in molecules having in-between 1 and 3 non-hydrogen atoms, 97 excitations from 4 non-hydrogen atom compounds, 177 from molecules composed by 5 and 6 non-hydrogen atoms, and, finally, 68 excitations are obtained from systems with 7 to 10 non-hydrogen atoms.
|
||||
In addition, QUEST is composed by 24 open-shell molecules with a single unpaired electron.
|
||||
Amongst these excited states, 485 of them being considered as ``safe'', \ie, chemically-accurate for the considered basis set and geometry.
|
||||
Amongst these excited states, 485 of them are considered as ``safe'', \ie, chemically-accurate for the considered basis set and geometry.
|
||||
Besides this energetic criterion, we consider as ``safe'' transitions that are either: i) computed with FCI or CCSDTQ, or ii) in which the difference between CC3 and CCSDT excitation energies is below $0.03$ eV with a large $\%T_1$ value.
|
||||
|
||||
\begin{ThreePartTable}
|
||||
|
|
@ -598,10 +598,10 @@ AVXZ stands for aug-cc-pVXZ.
|
|||
\endfoot
|
||||
\hline
|
||||
\endlastfoot
|
||||
1 & Acetaldehyde & $^1A'' (n \ra \pi^*)$ & V & 91 & 0.000 & 4.31 & FCI/AVTZ & Y \\
|
||||
1 & Acetaldehyde & $^1A'' (n \ra \pi^*)$ & V & 91 & 0. & 4.31 & FCI/AVTZ & Y \\
|
||||
2 & & $^3A'' (n \ra \pi^*)$ & V & 97 & & 3.97 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
3 & Acetone & $^1A_2 (n \ra \pi^*)$ & V & 91 & & 4.47 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
4 & & $^1B_2 (n \ra 3s)$ & R & 90 & 0.000 & 6.46 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
4 & & $^1B_2 (n \ra 3s)$ & R & 90 & 0. & 6.46 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
5 & & $^1A_2 (n \ra 3p)$ & R & 90 & & 7.47 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
6 & & $^1A_1 (n \ra 3p)$ & R & 90 & 0.004 & 7.51 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
7 & & $^1B_2 (n \ra 3p)$ & R & 91 & 0.029 & 7.62 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
|
|
@ -614,11 +614,11 @@ AVXZ stands for aug-cc-pVXZ.
|
|||
14 & & $^3\Sigma_u^- (\pi \ra \pi^*)$ & V & 98 & & 7.08 & FCI/AVTZ & Y \\
|
||||
15 & & $^1A_u [F] (\pi \ra \pi^*)$ & V & 95 & & 3.64 & FCI/AVTZ & Y \\
|
||||
16 & & $^1A_2 [F] (\pi \ra \pi^*)$ & V & 95 & & 3.85 & FCI/AVTZ & Y \\
|
||||
17 & Acrolein & $^1A'' (n \ra \pi^*)$ & V & 87 & 0.000 & 3.78 & FCI/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
17 & Acrolein & $^1A'' (n \ra \pi^*)$ & V & 87 & 0. & 3.78 & FCI/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
18 & & $^1A' (\pi \ra \pi^*)$ & V & 91 & 0.344 & 6.69 & CCSDT/AVTZ & Y \\
|
||||
19 & & $^1A'' (n \ra \pi^*)$ & V & 79 & 0.000 & 6.72 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N \\
|
||||
19 & & $^1A'' (n \ra \pi^*)$ & V & 79 & 0. & 6.72 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N \\
|
||||
20 & & $^1A' (n \ra 3s)$ & R & 89 & 0.109 & 7.08 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
21 & & $^1A' (\text{double})$ & V & 75 & n.d. & 7.87 & FCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
21 & & $^1A' (\text{double})$ & V & 75 & (\text{n.d.}) & 7.87 & FCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
22 & & $^3A'' (n \ra \pi^*)$ & V & 97 & & 3.51 & FCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
23 & & $^3A' (\pi \ra \pi^*)$ & V & 98 & & 3.94 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
24 & & $^3A' (\pi \ra \pi^*)$ & V & 98 & & 6.18 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
|
|
@ -630,10 +630,10 @@ AVXZ stands for aug-cc-pVXZ.
|
|||
30 & & $^3A_2 (n \ra 3s)$ & R & 98 & & 6.31 & FCI/AVTZ & Y \\
|
||||
31 & Aza-naphthalene & $^1B_{3g} (n \ra \pi^*)$ & V & 88 & & 3.14 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
32 & & $^1B_{2u} (\pi \ra \pi^*)$ & V & 86 & 0.190 & 4.28 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
33 & & $^1B_{1u} (n \ra \pi^*)$ & V & 88 & n.d. & 4.34 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
33 & & $^1B_{1u} (n \ra \pi^*)$ & V & 88 & (\text{n.d.}) & 4.34 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
34 & & $^1B_{2g} (n \ra \pi^*)$ & V & 87 & & 4.55 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
35 & & $^1B_{2g} (n \ra \pi^*)$ & V & 84 & & 4.89 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
36 & & $^1B_{1u} (n \ra \pi^*)$ & V & 82 & n.d. & 5.24 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N \\
|
||||
36 & & $^1B_{1u} (n \ra \pi^*)$ & V & 82 & (\text{n.d.}) & 5.24 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N \\
|
||||
37 & & $^1A_u (n \ra \pi^*)$ & V & 83 & & 5.34 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
38 & & $^1B_{3u} (\pi \ra \pi^*)$ & V & 88 & 0.028 & 5.68 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N \\
|
||||
39 & & $^1A_g (\pi \ra \pi^*)$ & V & 85 & & 5.80 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
|
|
@ -686,32 +686,32 @@ AVXZ stands for aug-cc-pVXZ.
|
|||
86 & Carbon monoxide & $^1\Pi (n \ra \pi^*)$ & V & 93 & 0.168 & 8.49 & FCI/AVTZ & Y \\
|
||||
87 & & $^1\Sigma^- (\pi \ra \pi^*)$ & V & 93 & & 9.92 & FCI/AVTZ & Y \\
|
||||
88 & & $^1\Delta (\pi \ra \pi^*)$ & V & 91 & & 10.06 & FCI/AVTZ & Y \\
|
||||
89 & & $^1\Sigma^+ n.d.$ & R & 91 & 0.003 & 10.95 & FCI/AVTZ & Y \\
|
||||
90 & & $^1\Sigma^+ n.d.$ & R & 92 & 0.200 & 11.52 & FCI/AVTZ & Y \\
|
||||
91 & & $^1\Pi n.d.$ & R & 92 & 0.106 & 11.72 & FCI/AVTZ & Y \\
|
||||
89 & & $^1\Sigma^+ (\text{n.d.})$ & R & 91 & 0.003 & 10.95 & FCI/AVTZ & Y \\
|
||||
90 & & $^1\Sigma^+ (\text{n.d.})$ & R & 92 & 0.200 & 11.52 & FCI/AVTZ & Y \\
|
||||
91 & & $^1\Pi (\text{n.d.})$ & R & 92 & 0.106 & 11.72 & FCI/AVTZ & Y \\
|
||||
92 & & $^3\Pi (n \ra \pi^*)$ & V & 98 & & 6.28 & FCI/AVTZ & Y \\
|
||||
93 & & $^3\Sigma^+ (\pi \ra \pi^*)$ & V & 98 & & 8.45 & FCI/AVTZ & Y \\
|
||||
94 & & $^3\Delta (\pi \ra \pi^*)$ & V & 98 & & 9.27 & FCI/AVTZ & Y \\
|
||||
95 & & $^3\Sigma^- (\pi \ra \pi^*)$ & V & 97 & & 9.80 & FCI/AVTZ & Y \\
|
||||
96 & & $^3\Sigma^+ n.d.$ & R & 98 & & 10.47 & FCI/AVTZ & Y \\
|
||||
96 & & $^3\Sigma^+ (\text{n.d.})$ & R & 98 & & 10.47 & FCI/AVTZ & Y \\
|
||||
97 & Carbon Dimer & $^1\Delta_g (\text{double})$ & R & 1 & & 5.22 & FCI/AVTZ & Y \\
|
||||
98 & & $^1\Sigma^+_g (\text{double})$ & R & 1 & & 5.91 & FCI/AVTZ & Y \\
|
||||
99 & Carbonylfluoride & $^1A_2 (n \ra \pi^*)$ & V & 91 & & 7.31 & FCI/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
100 & & $^3A_2 (n \ra \pi^*)$ & V & 97 & & 7.06 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
101 & CCl$_2$ & $^1B_1 (\si \ra \pi^*)$ & V & 93 & 0.002 & 2.59 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
102 & & $^1A_2 n.d.$ & V & 88 & & 4.40 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
103 & & $^3B_1 (\si \ra \pi^*)$ & V & 98 & & 1.22 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
104 & & $^3A_2 n.d.$ & V & 96 & & 4.31 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
105 & CClF & $^1A" (\si \ra \pi^*)$ & V & 93 & 0.007 & 3.57 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
106 & CF$_2$ & $^1B_1 (\si \ra \pi^*)$ & V & 94 & 0.034 & 5.09 & FCI/AVTZ & Y \\
|
||||
107 & & $^3B_1 (\si \ra \pi^*)$ & V & 99 & & 2.77 & FCI/AVTZ & Y \\
|
||||
101 & CCl2 & $^1B_1 (\sigma \ra \pi^*)$ & V & 93 & 0.002 & 2.59 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
102 & & $^1A_2 (\text{n.d.})$ & V & 88 & & 4.40 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
103 & & $^3B_1 (\sigma \ra \pi^*)$ & V & 98 & & 1.22 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
104 & & $^3A_2 (\text{n.d.})$ & V & 96 & & 4.31 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
105 & CClF & $^1A" (\sigma \ra \pi^*)$ & V & 93 & 0.007 & 3.57 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
106 & CF2 & $^1B_1 (\sigma \ra \pi^*)$ & V & 94 & 0.034 & 5.09 & FCI/AVTZ & Y \\
|
||||
107 & & $^3B_1 (\sigma \ra \pi^*)$ & V & 99 & & 2.77 & FCI/AVTZ & Y \\
|
||||
108 & Cyanoacetylene & $^1\Sigma^- (\pi \ra \pi^*)$ & V & 94 & & 5.80 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
109 & & $^1\Delta (\pi \ra \pi^*)$ & V & 94 & & 6.07 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
110 & & $^3\Sigma^+ (\pi \ra \pi^*)$ & V & 98 & & 4.44 & CCSDT/AVTZ & Y \\
|
||||
111 & & $^3\Delta (\pi \ra \pi^*)$ & V & 98 & & 5.21 & CCSDT/AVTZ & Y \\
|
||||
112 & & $^1A'' [F] (\pi \ra \pi^*)$ & V & 93 & 0.004 & 3.54 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
113 & Cyanoformaldehyde & $^1A'' (n \ra \pi^*)$ & V & 89 & 0.001 & 3.81 & CCSDT/AVTZ & Y \\
|
||||
114 & & $^1A'' (\pi \ra \pi^*)$ & V & 91 & 0.000 & 6.46 & CCSDT/AVTZ & Y \\
|
||||
114 & & $^1A'' (\pi \ra \pi^*)$ & V & 91 & 0. & 6.46 & CCSDT/AVTZ & Y \\
|
||||
115 & & $^3A'' (n \ra \pi^*)$ & V & 97 & & 3.44 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
116 & & $^3A' (\pi \ra \pi^*)$ & V & 98 & & 5.01 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
117 & Cyanogen & $ ^1\Sigma_u^- (\pi \ra \pi^*)$ & V & 94 & & 6.39 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
|
|
@ -730,7 +730,7 @@ AVXZ stands for aug-cc-pVXZ.
|
|||
130 & & $^3B_1 (\pi \ra 3p)$ & R & 97 & & 6.36 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
131 & Cyclopentadienone & $^1A_2 (n \ra \pi^*)$ & V & 88 & & 2.94 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
132 & & $^1B_2 (\pi \ra \pi^*)$ & V & 91 & 0.004 & 3.58 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
133 & & $^1B_1 (\text{double})$ & V & 3 & 0.000 & 5.02 & NEVPT2/AVTZ & N \\
|
||||
133 & & $^1B_1 (\text{double})$ & V & 3 & 0. & 5.02 & NEVPT2/AVTZ & N \\
|
||||
134 & & $^1A_1 (\text{double})$ & V & 49 & 0.131 & 6.00 & NEVPT2/AVTZ & N \\
|
||||
135 & & $^1A_1 (\pi \ra \pi^*)$ & V & 73 & 0.090 & 6.09 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N \\
|
||||
136 & & $^3B_2 (\pi \ra \pi^*)$ & V & 98 & & 2.29 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
|
|
@ -738,19 +738,19 @@ AVXZ stands for aug-cc-pVXZ.
|
|||
138 & & $^3A_1 (\pi \ra \pi^*)$ & V & 98 & & 4.19 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
139 & & $^3B_1 (\text{double})$ & V & 10 & & 4.91 & NEVPT2/AVTZ & N \\
|
||||
140 & Cyclopentadienethione & $^1A_2 (n \ra \pi^*)$ & V & 87 & & 1.70 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
141 & & $^1B_2 (\pi \ra \pi^*)$ & V & 85 & 0.000 & 2.63 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
142 & & $^1B_1 (\text{double})$ & V & 1 & 0.000 & 3.16 & NEVPT2/AVTZ & N \\
|
||||
141 & & $^1B_2 (\pi \ra \pi^*)$ & V & 85 & 0. & 2.63 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
142 & & $^1B_1 (\text{double})$ & V & 1 & 0. & 3.16 & NEVPT2/AVTZ & N \\
|
||||
143 & & $^1A_1 (\pi \ra \pi^*)$ & V & 89 & 0.378 & 4.96 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
144 & & $^1A_1 (\text{double})$ & V & 51 & 0.003 & 5.43 & NEVPT2/AVTZ & N \\
|
||||
145 & & $^3A_2 (n \ra \pi^*)$ & V & 97 & & 1.47 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
146 & & $^3B_2 (\pi \ra \pi^*)$ & V & 97 & & 1.88 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
147 & & $^3A_1 (\pi \ra \pi^*)$ & V & 98 & & 2.51 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
148 & & $^3B_1 (\text{double})$ & V & 4 & & 3.13 & NEVPT2/AVTZ & N \\
|
||||
149 & Cyclopropene & $^1B_1 (\si \ra \pi^*)$ & V & 92 & 0.001 & 6.68 & CCSDT/AVTZ & Y \\
|
||||
149 & Cyclopropene & $^1B_1 (\sigma \ra \pi^*)$ & V & 92 & 0.001 & 6.68 & CCSDT/AVTZ & Y \\
|
||||
150 & & $^1B_2 (\pi \ra \pi^*)$ & V & 95 & 0.071 & 6.79 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
151 & & $^3B_2 (\pi \ra \pi^*)$ & V & 98 & & 4.38 & FCI/AVTZ & Y \\
|
||||
152 & & $^3B_1 (\si \ra \pi^*)$ & V & 98 & & 6.45 & FCI/AVTZ & Y \\
|
||||
153 & Cyclopropenone & $^1B_1 (n \ra \pi^*)$ & V & 87 & 0.000 & 4.26 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
152 & & $^3B_1 (\sigma \ra \pi^*)$ & V & 98 & & 6.45 & FCI/AVTZ & Y \\
|
||||
153 & Cyclopropenone & $^1B_1 (n \ra \pi^*)$ & V & 87 & 0. & 4.26 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
154 & & $^1A_2 (n \ra \pi^*)$ & V & 91 & & 5.55 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
155 & & $^1B_2 (n \ra 3s)$ & R & 90 & 0.003 & 6.34 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
156 & & $^1B_2 (\pi \ra \pi^*)$ & V & 86 & 0.047 & 6.54 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
|
|
@ -762,7 +762,7 @@ AVXZ stands for aug-cc-pVXZ.
|
|||
162 & & $^3A_2 (n \ra \pi^*)$ & V & 97 & & 5.35 & CCSDT/AVTZ & Y \\
|
||||
163 & & $^3A_1 (\pi \ra \pi^*)$ & V & 98 & & 6.79 & CCSDT/AVTZ & Y \\
|
||||
164 & Cyclopropenethione & $^1A_2 (n \ra \pi^*)$ & V & 89 & & 3.41 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
165 & & $^1B_1 (n \ra \pi^*)$ & V & 84 & 0.000 & 3.45 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
165 & & $^1B_1 (n \ra \pi^*)$ & V & 84 & 0. & 3.45 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
166 & & $^1B_2 (\pi \ra \pi^*)$ & V & 83 & 0.007 & 4.60 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
167 & & $^1B_2 (n \ra 3s)$ & R & 91 & 0.048 & 5.34 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
168 & & $^1A_1 (\pi \ra \pi^*)$ & V & 89 & 0.228 & 5.46 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
|
|
@ -776,8 +776,8 @@ AVXZ stands for aug-cc-pVXZ.
|
|||
176 & & $^3\Sigma_u^+ (\pi \ra \pi^*)$ & V & 98 & & 4.10 & CCSDTQ/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
177 & & $^3\Delta_u (\pi \ra \pi^*)$ & V & 98 & & 4.78 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
178 & Diazirine & $^1B_1 (n \ra \pi^*)$ & V & 92 & 0.002 & 4.09 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
179 & & $^1B_2 (\si \ra \pi^*)$ & V & 90 & & 7.27 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
180 & & $^1A_2 (n \ra 3s)$ & R & 93 & 0.000 & 7.44 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
179 & & $^1B_2 (\sigma \ra \pi^*)$ & V & 90 & & 7.27 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
180 & & $^1A_2 (n \ra 3s)$ & R & 93 & 0. & 7.44 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
181 & & $^1A_1 (n \ra 3p)$ & R & 93 & 0.132 & 8.03 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
182 & & $^3B_1 (n \ra \pi^*)$ & V & 98 & & 3.49 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
183 & & $^3B_2 (\pi \ra \pi^*)$ & V & 98 & & 5.06 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
|
|
@ -788,9 +788,9 @@ AVXZ stands for aug-cc-pVXZ.
|
|||
188 & & $^1A_1 (\pi \ra \pi^*)$ & V & 91 & 0.234 & 5.90 & FCI/AVTZ & Y \\
|
||||
189 & & $^3A_2 (\pi \ra \pi^*)$ & V & 97 & & 2.79 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
190 & & $^3A_1 (\pi \ra \pi^*)$ & V & 98 & & 4.05 & FCI/AVTZ & Y \\
|
||||
191 & & $^3B_1 p3s $ & R & 98 & & 5.35 & FCI/AVTZ & Y \\
|
||||
191 & & $^3B_1 (\pi \ra 3s) $ & R & 98 & & 5.35 & FCI/AVTZ & Y \\
|
||||
192 & & $^3A_1 (\pi \ra 3p)$ & R & 98 & & 6.82 & FCI/AVTZ & Y \\
|
||||
193 & & $^1A'' [F] (\pi \ra \pi^*)$ & V & 87 & 0.000 & 0.71 & FCI/AVTZ & Y \\
|
||||
193 & & $^1A'' [F] (\pi \ra \pi^*)$ & V & 87 & 0. & 0.71 & FCI/AVTZ & Y \\
|
||||
194 & Difluorodiazirine & $^1B_1 (n \ra \pi^*)$ & V & 93 & 0.002 & 3.74 & CCSDT/AVTZ & Y \\
|
||||
195 & & $^1A_2 (\pi \ra \pi^*)$ & V & 91 & & 7.00 & CCSDT/AVTZ & Y \\
|
||||
196 & & $^1B_2 (\pi \ra \pi^*)$ & V & 93 & 0.026 & 8.52 & CCSDT/AVTZ & Y \\
|
||||
|
|
@ -799,11 +799,11 @@ AVXZ stands for aug-cc-pVXZ.
|
|||
199 & & $^3A_2 (\pi \ra \pi^*)$ & V & 98 & & 5.80 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
200 & Dinitrogen & $^1\Pi_g (n \ra \pi^*)$ & V & 92 & & 9.34 & FCI/AVTZ & Y \\
|
||||
201 & & $^1\Sigma_u^- (\pi \ra \pi^*)$ & V & 97 & & 9.88 & FCI/AVTZ & Y \\
|
||||
202 & & $^1\Delta_u (\pi \ra \pi^*)$ & V & 95 & 0.000 & 10.29 & FCI/AVTZ & Y \\
|
||||
203 & & $^1\Sigma_g^+ n.d.$ & R & 92 & & 12.98 & FCI/AVTZ & Y \\
|
||||
204 & & $^1\Pi_u n.d.$ & R & 82 & 0.458 & 13.03 & FCI/AVTZ & Y \\
|
||||
205 & & $^1\Sigma_u^+ n.d.$ & R & 92 & 0.296 & 13.09 & FCI/AVTZ & Y \\
|
||||
206 & & $^1\Pi_u n.d.$ & R & 87 & 0.000 & 13.46 & FCI/AVTZ & Y \\
|
||||
202 & & $^1\Delta_u (\pi \ra \pi^*)$ & V & 95 & 0. & 10.29 & FCI/AVTZ & Y \\
|
||||
203 & & $^1\Sigma_g^+ (\text{n.d.})$ & R & 92 & & 12.98 & FCI/AVTZ & Y \\
|
||||
204 & & $^1\Pi_u (\text{n.d.})$ & R & 82 & 0.458 & 13.03 & FCI/AVTZ & Y \\
|
||||
205 & & $^1\Sigma_u^+ (\text{n.d.})$ & R & 92 & 0.296 & 13.09 & FCI/AVTZ & Y \\
|
||||
206 & & $^1\Pi_u (\text{n.d.})$ & R & 87 & 0. & 13.46 & FCI/AVTZ & Y \\
|
||||
207 & & $^3\Sigma_u^+ (\pi \ra \pi^*)$ & V & 99 & & 7.70 & FCI/AVTZ & Y \\
|
||||
208 & & $^3\Pi_g (n \ra \pi^*)$ & V & 98 & & 8.01 & FCI/AVTZ & Y \\
|
||||
209 & & $^3\Delta_u (\pi \ra \pi^*)$ & V & 99 & & 8.87 & FCI/AVTZ & Y \\
|
||||
|
|
@ -820,17 +820,17 @@ AVXZ stands for aug-cc-pVXZ.
|
|||
220 & & $^1B_2 (n \ra 3p)$ & R & 92 & 0.037 & 8.13 & FCI/AVTZ & Y \\
|
||||
221 & & $^1A_1 (n \ra 3p)$ & R & 91 & 0.052 & 8.23 & FCI/AVTZ & Y \\
|
||||
222 & & $^1A_2 (n \ra 3p)$ & R & 91 & & 8.67 & FCI/AVTZ & Y \\
|
||||
223 & & $^1B_1 n.d.$ & V & 90 & 0.001 & 9.22 & FCI/AVTZ & Y \\
|
||||
223 & & $^1B_1 (\text{n.d.})$ & V & 90 & 0.001 & 9.22 & FCI/AVTZ & Y \\
|
||||
224 & & $^1A_1 (\pi \ra \pi^*)$ & V & 90 & 0.135 & 9.43 & FCI/AVTZ & Y \\
|
||||
225 & & $^1A_1 (\text{double})$ & V & 5 & n.d. & 10.35 & FCI/AVTZ & Y \\
|
||||
225 & & $^1A_1 (\text{double})$ & V & 5 & (\text{n.d.}) & 10.35 & FCI/AVTZ & Y \\
|
||||
226 & & $^3A_2 (n \ra \pi^*)$ & V & 98 & & 3.58 & FCI/AVTZ & Y \\
|
||||
227 & & $^3A_1 (\pi \ra \pi^*)$ & V & 99 & & 6.06 & FCI/AVTZ & Y \\
|
||||
228 & & $^3B_2 (n \ra 3s)$ & R & 97 & & 7.06 & FCI/AVTZ & Y \\
|
||||
229 & & $^3B_2 (n \ra 3p)$ & R & 97 & & 7.94 & FCI/AVTZ & Y \\
|
||||
230 & & $^3A_1 (n \ra 3p)$ & R & 97 & & 8.10 & FCI/AVTZ & Y \\
|
||||
231 & & $^3B_1 n.d.$ & R & 97 & & 8.42 & FCI/AVTZ & Y \\
|
||||
232 & & $^1A^" [F] (n \ra \pi^*)$ & V & 87 & 0.000 & 2.80 & FCI/AVTZ & Y \\
|
||||
233 & Formamide & $^1A'' (n \ra \pi^*)$ & V & 90 & 0.000 & 5.65 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
231 & & $^3B_1 (\text{n.d.})$ & R & 97 & & 8.42 & FCI/AVTZ & Y \\
|
||||
232 & & $^1A^" [F] (n \ra \pi^*)$ & V & 87 & 0. & 2.80 & FCI/AVTZ & Y \\
|
||||
233 & Formamide & $^1A'' (n \ra \pi^*)$ & V & 90 & 0. & 5.65 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
234 & & $^1A' (n \ra 3s)$ & R & 88 & 0.001 & 6.77 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & N \\
|
||||
235 & & $^1A' (n \ra 3p)$ & R & 89 & 0.111 & 7.38 & CCSDT/AVTZ & N \\
|
||||
236 & & $^1A' (\pi \ra \pi^*)$ & V & 89 & 0.251 & 7.63 & FCI/AVTZ & N \\
|
||||
|
|
@ -840,7 +840,7 @@ AVXZ stands for aug-cc-pVXZ.
|
|||
240 & & $^3A" (n \ra \pi^*)$ & V & 98 & 0.001 & 5.63 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
241 & Furan & $^1A_2 (\pi \ra 3s)$ & R & 93 & & 6.09 & CCSDT/AVTZ & Y \\
|
||||
242 & & $^1B_2 (\pi \ra \pi^*)$ & V & 93 & 0.163 & 6.37 & CCSDT/AVTZ & Y \\
|
||||
243 & & $^1A_1 (\pi \ra \pi^*)$ & V & 92 & 0.000 & 6.56 & CCSDT/AVTZ & Y \\
|
||||
243 & & $^1A_1 (\pi \ra \pi^*)$ & V & 92 & 0. & 6.56 & CCSDT/AVTZ & Y \\
|
||||
244 & & $^1B_1 (\pi \ra 3p)$ & R & 93 & 0.038 & 6.64 & CCSDT/AVTZ & Y \\
|
||||
245 & & $^1A_2 (\pi \ra 3p)$ & R & 93 & & 6.81 & CCSDT/AVTZ & Y \\
|
||||
246 & & $^1B_2 (\pi \ra 3p)$ & R & 93 & 0.007 & 7.24 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
|
|
@ -848,17 +848,17 @@ AVXZ stands for aug-cc-pVXZ.
|
|||
248 & & $^3A_1 (\pi \ra \pi^*)$ & V & 98 & & 5.46 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
249 & & $^3A_2 (\pi \ra 3s)$ & R & 97 & & 6.02 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
250 & & $^3B_1 (\pi \ra 3p)$ & R & 97 & & 6.59 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
251 & Glyoxal & $^1A_u (n \ra \pi^*)$ & V & 91 & 0.000 & 2.88 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
251 & Glyoxal & $^1A_u (n \ra \pi^*)$ & V & 91 & 0. & 2.88 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
252 & & $^1B_g (n \ra \pi^*)$ & V & 88 & & 4.24 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
253 & & $^1A_g (\text{double})$ & V & 0 & 0.000 & 5.61 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
253 & & $^1A_g (\text{double})$ & V & 0 & 0. & 5.61 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
254 & & $^1B_g (n \ra \pi^*)$ & V & 83 & & 6.57 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
255 & & $^1B_u (n \ra 3p)$ & R & 91 & 0.095 & 7.71 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
256 & & $^3A_u (n \ra \pi^*)$ & V & 97 & & 2.49 & CCSDT/AVTZ & Y \\
|
||||
257 & & $^3B_g (n \ra \pi^*)$ & V & 97 & & 3.89 & CCSDT/AVTZ & Y \\
|
||||
258 & & $^3B_u (\pi \ra \pi^*)$ & V & 98 & & 5.15 & CCSDT/AVTZ & Y \\
|
||||
259 & & $^3A_g (\pi \ra \pi^*)$ & V & 98 & & 6.30 & CCSDT/AVTZ & Y \\
|
||||
260 & HCCl & $^1A" (\si \ra \pi^*)$ & V & 94 & 0.003 & 1.98 & FCI/AVTZ & Y \\
|
||||
261 & HCF & $^1A" (\si \ra \pi^*)$ & V & 95 & 0.006 & 2.49 & FCI/AVTZ & Y \\
|
||||
260 & HCCl & $^1A" (\sigma \ra \pi^*)$ & V & 94 & 0.003 & 1.98 & FCI/AVTZ & Y \\
|
||||
261 & HCF & $^1A" (\sigma \ra \pi^*)$ & V & 95 & 0.006 & 2.49 & FCI/AVTZ & Y \\
|
||||
262 & HCP & $^1\Sigma^- (\pi \ra \pi^*)$ & V & 94 & & 4.84 & FCI/AVTZ & Y \\
|
||||
263 & & $^1\Delta (\pi \ra \pi^*)$ & V & 94 & & 5.15 & FCI/AVTZ & Y \\
|
||||
264 & & $^3\Sigma^+ (\pi \ra \pi^*)$ & V & 98 & & 3.47 & FCI/AVTZ & Y \\
|
||||
|
|
@ -871,8 +871,8 @@ AVXZ stands for aug-cc-pVXZ.
|
|||
271 & & $^3A_g (\pi \ra \pi^*)$ & V & 98 & & 4.36 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
272 & HPO & $^1A'' (n \ra \pi^*)$ & V & 90 & 0.003 & 2.47 & FCI/AVTZ & Y \\
|
||||
273 & HPS & $^1A'' (n \ra \pi^*)$ & V & 90 & 0.001 & 1.59 & FCI/AVTZ & Y \\
|
||||
274 & HSiF & $^1A'' (\si \ra \pi^*)$ & V & 93 & 0.024 & 3.05 & FCI/AVTZ & Y \\
|
||||
275 & Hydrogen chloride & $^1\Pi CT$ & CT & 94 & 0.056 & 7.84 & FCI/AVTZ & Y \\
|
||||
274 & HSiF & $^1A'' (\sigma \ra \pi^*)$ & V & 93 & 0.024 & 3.05 & FCI/AVTZ & Y \\
|
||||
275 & Hydrogen chloride & $^1\Pi $ & CT & 94 & 0.056 & 7.84 & FCI/AVTZ & Y \\
|
||||
276 & Hydrogen sulfide & $^1A_2 (n \ra 3p)$ & R & 94 & & 6.18 & FCI/AVTZ & Y \\
|
||||
277 & & $^1B_1 (n \ra 3p)$ & R & 94 & 0.063 & 6.24 & FCI/AVTZ & Y \\
|
||||
278 & & $^3A_2 (n \ra 3p)$ & R & 98 & & 5.81 & FCI/AVTZ & Y \\
|
||||
|
|
@ -896,8 +896,8 @@ AVXZ stands for aug-cc-pVXZ.
|
|||
296 & & $^3A_1 (\pi \ra \pi^*)$ & V & 98 & & 5.61 & FCI/AVTZ & Y \\
|
||||
297 & & $^3B_1 (n \ra 3p)$ & R & 98 & & 5.79 & FCI/AVTZ & Y \\
|
||||
298 & & $^3A_2 (\pi \ra 3p)$ & R & 94 & & 7.12 & FCI/AVTZ & Y \\
|
||||
299 & & $^1A^" [F] (\pi \ra \pi^*)$ & V & 87 & 0.000 & 1.00 & FCI/AVTZ & Y \\
|
||||
300 & Maleimide & $^1B_1 (n \ra \pi^*)$ & V & 87 & 0.000 & 3.80 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
299 & & $^1A^" [F] (\pi \ra \pi^*)$ & V & 87 & 0. & 1.00 & FCI/AVTZ & Y \\
|
||||
300 & Maleimide & $^1B_1 (n \ra \pi^*)$ & V & 87 & 0. & 3.80 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
301 & & $^1A_2 (n \ra \pi^*)$ & V & 85 & & 4.52 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
302 & & $^1B_2 (\pi \ra \pi^*)$ & V & 88 & 0.025 & 4.89 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
303 & & $^1B_2 (\pi \ra \pi^*)$ & V & 89 & 0.373 & 6.21 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
|
|
@ -914,16 +914,16 @@ AVXZ stands for aug-cc-pVXZ.
|
|||
314 & & $^1A_1 (\pi \ra \pi^*)$ & V & 92 & 0.224 & 6.12 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & N \\
|
||||
315 & & $^3B_2 (\pi \ra \pi^*)$ & V & 97 & & 3.49 & CCSDT/AVTZ & Y \\
|
||||
316 & & $^3A_1 (\pi \ra \pi^*)$ & V & 98 & & 4.74 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
317 & Naphthalene & $^1B_{3u} (\pi \ra \pi^*)$ & V & 85 & 0.000 & 4.27 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
317 & Naphthalene & $^1B_{3u} (\pi \ra \pi^*)$ & V & 85 & 0. & 4.27 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
318 & & $^1B_{2u} (\pi \ra \pi^*)$ & V & 90 & 0.067 & 4.90 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
319 & & $^1A_u (\pi \ra 3s)$ & R & 92 & & 5.65 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
320 & & $^1B_{1g} (\pi \ra \pi^*)$ & V & 84 & & 5.84 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
321 & & $^1A_g (\pi \ra \pi^*)$ & V & 83 & & 5.89 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N \\
|
||||
322 & & $^1B_{3g} (\pi \ra 3p)$ & R & 92 & & 6.07 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
323 & & $^1B_{2g} (\pi \ra 3p)$ & R & 92 & & 6.09 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
324 & & $^1B_{3u} (\pi \ra \pi^*)$ & V & 90 & n.d. & 6.19 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N \\
|
||||
325 & & $^1B_{1u} (\pi \ra 3s)$ & R & 91 & n.d. & 6.33 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
326 & & $^1B_{2u} (\pi \ra \pi^*)$ & V & 90 & n.d. & 6.42 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
324 & & $^1B_{3u} (\pi \ra \pi^*)$ & V & 90 & (\text{n.d.}) & 6.19 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N \\
|
||||
325 & & $^1B_{1u} (\pi \ra 3s)$ & R & 91 & (\text{n.d.}) & 6.33 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
326 & & $^1B_{2u} (\pi \ra \pi^*)$ & V & 90 & (\text{n.d.}) & 6.42 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
327 & & $^1B_{1g} (\pi \ra \pi^*)$ & V & 87 & & 6.48 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
328 & & $^1A_g (\pi \ra \pi^*)$ & V & 71 & & 6.87 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
329 & & $^3B_{2u} (\pi \ra \pi^*)$ & V & 97 & & 3.17 & CC3/AVTZ & N \\
|
||||
|
|
@ -934,23 +934,23 @@ AVXZ stands for aug-cc-pVXZ.
|
|||
334 & & $^3A_g (\pi \ra \pi^*)$ & V & 97 & & 5.49 & CC3/AVTZ & N \\
|
||||
335 & & $^3B_{1g} (\pi \ra \pi^*)$ & V & 95 & & 6.17 & CC3/AVTZ & N \\
|
||||
336 & & $^3A_g (\pi \ra \pi^*)$ & V & 95 & & 6.39 & CC3/AVTZ & N \\
|
||||
337 & Nitrosomethane & $^1A'' (n \ra \pi^*)$ & V & 93 & 0.000 & 1.96 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
338 & & $^1A' (\text{double})$ & V & 2 & 0.000 & 4.76 & FCI/AVTZ & Y \\
|
||||
339 & & $^1A' n.d.$ & R & 90 & 0.006 & 6.29 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
337 & Nitrosomethane & $^1A'' (n \ra \pi^*)$ & V & 93 & 0. & 1.96 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
338 & & $^1A' (\text{double})$ & V & 2 & 0. & 4.76 & FCI/AVTZ & Y \\
|
||||
339 & & $^1A' (\text{n.d.})$ & R & 90 & 0.006 & 6.29 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
340 & & $^3A'' (n \ra \pi^*)$ & V & 98 & & 1.16 & FCI/AVTZ & Y \\
|
||||
341 & & $^3A' (\pi \ra \pi^*)$ & V & 98 & & 5.60 & FCI/AVTZ & Y \\
|
||||
342 & & $^1A'' [F] (n \ra \pi^*)$ & V & 92 & 0.000 & 1.67 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
343 & Nitroxyl (HNO) & $^1A'' (n \ra \pi^*)$ & V & 93 & 0.000 & 1.74 & FCI/AVTZ & Y \\
|
||||
344 & & $^1A' (\text{double})$ & V & 0 & 0.000 & 4.33 & FCI/AVTZ & Y \\
|
||||
345 & & $^1A' n.d.$ & R & 92 & 0.038 & 6.27 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
342 & & $^1A'' [F] (n \ra \pi^*)$ & V & 92 & 0. & 1.67 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
343 & Nitroxyl (HNO) & $^1A'' (n \ra \pi^*)$ & V & 93 & 0. & 1.74 & FCI/AVTZ & Y \\
|
||||
344 & & $^1A' (\text{double})$ & V & 0 & 0. & 4.33 & FCI/AVTZ & Y \\
|
||||
345 & & $^1A' (\text{n.d.})$ & R & 92 & 0.038 & 6.27 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
346 & & $^3A'' (n \ra \pi^*)$ & V & 99 & & 0.88 & FCI/AVTZ & Y \\
|
||||
347 & & $^3A' (\pi \ra \pi^*)$ & V & 98 & & 5.61 & FCI/AVTZ & Y \\
|
||||
348 & Octatetraene & $^1B_u (\pi \ra \pi^*)$ & V & 91 & n.d. & 4.78 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
348 & Octatetraene & $^1B_u (\pi \ra \pi^*)$ & V & 91 & (\text{n.d.}) & 4.78 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
349 & & $^1A_g (\pi \ra \pi^*)$ & V & 63 & & 4.90 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N \\
|
||||
350 & & $^3B_u (\pi \ra \pi^*)$ & V & 97 & & 2.36 & CC3/AVTZ & N \\
|
||||
351 & & $^3A_g (\pi \ra \pi^*)$ & V & 98 & & 3.73 & CC3/AVTZ & N \\
|
||||
352 & Propynal & $ ^1A'' (n \ra \pi^*)$ & V & 89 & 0.000 & 3.80 & CCSDT/AVTZ & Y \\
|
||||
353 & & $^1A'' (\pi \ra \pi^*)$ & V & 92 & 0.000 & 5.54 & CCSDT/AVTZ & Y \\
|
||||
352 & Propynal & $ ^1A'' (n \ra \pi^*)$ & V & 89 & 0. & 3.80 & CCSDT/AVTZ & Y \\
|
||||
353 & & $^1A'' (\pi \ra \pi^*)$ & V & 92 & 0. & 5.54 & CCSDT/AVTZ & Y \\
|
||||
354 & & $^3A'' (n \ra \pi^*)$ & V & 97 & & 3.47 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
355 & & $^3A' (\pi \ra \pi^*)$ & V & 98 & & 4.47 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
356 & Pyrazine & $^1B_{3u} (n \ra \pi^*)$ & V & 90 & 0.006 & 4.15 & CCSDT/AVTZ & Y \\
|
||||
|
|
@ -1019,10 +1019,10 @@ AVXZ stands for aug-cc-pVXZ.
|
|||
419 & & $^3A_2 (\pi \ra 3s)$ & R & 97 & & 5.21 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
420 & & $^3A_1 (\pi \ra \pi^*)$ & V & 97 & & 5.45 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
421 & & $^3B_1 (\pi \ra 3p)$ & R & 97 & & 5.91 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
422 & SiCl2 & $^1B_1 (\si \ra \pi^*)$ & V & 92 & 0.031 & 3.91 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
423 & & $^3B_1 (\si \ra \pi^*)$ & V & 98 & & 2.48 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
424 & Silylidene & $^1A_2 n.d.$ & R & 92 & & 2.11 & FCI/AVTZ & Y \\
|
||||
425 & & $^1B_2 n.d.$ & R & 88 & 0.033 & 3.78 & FCI/AVTZ & Y \\
|
||||
422 & SiCl2 & $^1B_1 (\sigma \ra \pi^*)$ & V & 92 & 0.031 & 3.91 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
423 & & $^3B_1 (\sigma \ra \pi^*)$ & V & 98 & & 2.48 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
424 & Silylidene & $^1A_2 (\text{n.d.})$ & R & 92 & & 2.11 & FCI/AVTZ & Y \\
|
||||
425 & & $^1B_2 (\text{n.d.})$ & R & 88 & 0.033 & 3.78 & FCI/AVTZ & Y \\
|
||||
426 & Streptocyanine-1 & $^1B_2 (\pi \ra \pi^*)$ & V & 88 & 0.347 & 7.13 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
|
||||
427 & & $^3B_2 (\pi \ra \pi^*)$ & V & 98 & & 5.52 & FCI/AVTZ & Y \\
|
||||
428 & Streptocyanine-3 & $^1B_2 (\pi \ra \pi^*)$ & V & 87 & 0.755 & 4.82 & FCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
|
|
@ -1055,7 +1055,7 @@ AVXZ stands for aug-cc-pVXZ.
|
|||
455 & & $^1A_1 (n \ra 3p)$ & R & 91 & 0.023 & 6.61 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
|
||||
456 & & $^3A_2 (n \ra \pi^*)$ & V & 97 & & 2.33 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
457 & & $^3A_1 (\pi \ra \pi^*)$ & V & 98 & & 3.45 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
458 & Thioacrolein & $^1A'' (n \ra \pi^*)$ & V & 86 & 0.000 & 2.11 & CCSDT/AVTZ & Y \\
|
||||
458 & Thioacrolein & $^1A'' (n \ra \pi^*)$ & V & 86 & 0. & 2.11 & CCSDT/AVTZ & Y \\
|
||||
459 & & $^3A'' (n \ra \pi^*)$ & V & 96 & & 1.91 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
460 & Thioformaldehyde & $^1A_2 (n \ra \pi^*)$ & V & 89 & & 2.22 & FCI/AVTZ & Y \\
|
||||
461 & & $^1B_2 (n \ra 3s)$ & R & 92 & 0.012 & 5.96 & FCI/AVTZ & Y \\
|
||||
|
|
@ -1069,14 +1069,14 @@ AVXZ stands for aug-cc-pVXZ.
|
|||
469 & & $^1A_2 (\pi \ra 3s)$ & R & 92 & & 6.14 & CCSDT/AVTZ & Y \\
|
||||
470 & & $^1B_1 (\pi \ra 3p)$ & R & 90 & 0.010 & 6.14 & CCSDT/AVTZ & Y \\
|
||||
471 & & $^1A_2 (\pi \ra 3p)$ & R & 91 & & 6.21 & CCSDT/AVTZ & Y \\
|
||||
472 & & $^1B_1 (\pi \ra 3s)$ & R & 92 & 0.000 & 6.49 & CCSDT/AVTZ & Y \\
|
||||
472 & & $^1B_1 (\pi \ra 3s)$ & R & 92 & 0. & 6.49 & CCSDT/AVTZ & Y \\
|
||||
473 & & $^1B_2 (\pi \ra 3p)$ & R & 92 & 0.082 & 7.29 & CCSDT/AVTZ & Y \\
|
||||
474 & & $^1A_1 (\pi \ra \pi^*)$ & V & 86 & 0.314 & 7.31 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N \\
|
||||
475 & & $^3B_2 (\pi \ra \pi^*)$ & V & 98 & & 3.97 & FCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
|
||||
476 & & $^3A_1 (\pi \ra \pi^*)$ & V & 97 & & 4.76 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
477 & & $^3B_1 (\pi \ra 3p)$ & R & 96 & & 5.93 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
478 & & $^3A_2 (\pi \ra 3s)$ & R & 97 & & 6.08 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
479 & Thiopropynal & $^1A'' (n \ra \pi^*)$ & V & 87 & 0.000 & 2.03 & CCSDT/AVTZ & Y \\
|
||||
479 & Thiopropynal & $^1A'' (n \ra \pi^*)$ & V & 87 & 0. & 2.03 & CCSDT/AVTZ & Y \\
|
||||
480 & & $^3A'' (n \ra \pi^*)$ & V & 97 & & 1.80 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
|
||||
481 & Triazine & $^1A_1'' (n \ra \pi^*)$ & V & 88 & & 4.72 & CCSDT/AVTZ & Y \\
|
||||
482 & & $^1A_2'' (n \ra \pi^*)$ & V & 88 & 0.014 & 4.75 & CCSDT/AVTZ & Y \\
|
||||
|
|
@ -1105,8 +1105,8 @@ AVXZ stands for aug-cc-pVXZ.
|
|||
\begin{table}[htp]
|
||||
\centering
|
||||
\scriptsize
|
||||
\caption{Theoretical best estimates TBEs (in eV) for the doublet-doublet transitions for the open-shell molecules belonging to QUEST\#4 obtained with the aug-cc-pVTZ basis set.
|
||||
``Method'' indicates the protocol employed to compute the TBEs.}
|
||||
\caption{Theoretical best estimates TBEs (in eV) for the doublet-doublet transitions of the open-shell molecules belonging to QUEST\#4.
|
||||
These TBEs are obtained with the aug-cc-pVTZ basis set, and ``Method'' indicates the protocol employed to compute them.}
|
||||
\label{tab:rad}
|
||||
\begin{threeparttable}
|
||||
\begin{tabular}{cllcl}
|
||||
|
|
@ -1173,19 +1173,18 @@ AVXZ stands for aug-cc-pVXZ.
|
|||
\section{Benchmarks}
|
||||
\label{sec:bench}
|
||||
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
||||
In this section, we report a comprehensive benchmark of various lower-order methods on the entire QUEST dataset for closed-shell compounds.
|
||||
Statistical quantities are reported in Table \ref{tab:stat}, whereas the entire set of data are given in the {\SupInf}.
|
||||
In this section, we report a comprehensive benchmark of various lower-order methods on the entire set of closed-shell compounds belonging to the QUEST database.
|
||||
Statistical quantities are reported in Table \ref{tab:stat} (the entire set of data can be found in the {\SupInf}).
|
||||
Additionally, we also provide a specific analysis for each type of excited states.
|
||||
Hence, the statistical values are reported for various types of excited states and molecular sizes for the MSE and MAE.
|
||||
The distribution of the errors in vertical excitation energies (with respect to the TBE/aug-cc-pVTZ reference values) are represented in Fig.~\ref{fig:QUEST_stat} for all the ``safe'' excitations having a dominant single excitation character (\ie, the double excitations are discarded).
|
||||
\alert{Similar graphs are reported in the {\SupInf} for specific sets of transitions and molecules.}
|
||||
%\hl{generer graphe en SI idem Fig 4 pour les subset S/T V/R npi/pp 1-3 / 4 / 5-6 / 7-10}
|
||||
Similar graphs are reported in the {\SupInf} for specific sets of transitions and molecules.
|
||||
|
||||
%%% TABLE IV %%%
|
||||
\begin{sidewaystable}
|
||||
\scriptsize
|
||||
\centering
|
||||
\caption{Mean signed error (MSE), mean absolute error (MAE), root-mean-square error (RMSE), standard deviation of the errors (SDE), as well as the maximum positive [Max(+)] and negative [Max($-$)] errors with respect to the TBE/aug-cc-pVTZ for the entire QUEST database.
|
||||
\caption{Mean signed error (MSE), mean absolute error (MAE), root-mean-square error (RMSE), standard deviation of the errors (SDE), as well as the maximum positive error [Max(+)] and negative error [Max($-$)] with respect to the TBE/aug-cc-pVTZ for the entire QUEST database.
|
||||
Only the ``safe'' TBEs are considered (see Table \ref{tab:TBE}).
|
||||
For the MSE and MAE, the statistical values are reported for various types of excited states and molecular sizes.
|
||||
All quantities are given in eV.
|
||||
|
|
@ -1235,21 +1234,21 @@ MAE & & 0.22 & 0.16 & 0.22 & 0.11 & 0.12 & 0.05 & 0.04 & 0.02 & 0.20 & 0.22
|
|||
\begin{figure}
|
||||
\centering
|
||||
\includegraphics[width=0.9\textwidth]{histograms}
|
||||
\caption{Distribution of the error (in eV) in excitation energies (with respect to TBE/aug-cc-pVTZ values) for various methods for the entire QUEST database considering only closed-shell compounds.
|
||||
Only the TBEs that are both safe and not related to double excited states are considered (see Table \ref{tab:TBE}).
|
||||
\caption{Distribution of the error (in eV) in excitation energies (with respect to the TBE/aug-cc-pVTZ values) for various methods for the entire QUEST database considering only closed-shell compounds.
|
||||
Only the ``safe'' TBEs are considered (see Table \ref{tab:TBE}).
|
||||
See Table \ref{tab:stat} for the values of the corresponding statistical quantities.
|
||||
QC and TM indicate that Q-CHEM and TURBOMOLE scaling factors are considered, respectively. The SOS-CC2 and SCS-CC2 approaches are obtained with the latter code.
|
||||
\label{fig:QUEST_stat}}
|
||||
\end{figure}
|
||||
|
||||
The most striking feature from the statistical indicators gathered in Table \ref{tab:stat} is the overall accuracy of CC3 with MAEs and MSEs systematically below the chemical accuracy threshold (errors $<$ 0.043 eV or 1 kcal/mol), irrespectively of the nature of the transition and the size of the molecule.
|
||||
The most striking feature from the statistical indicators gathered in Table \ref{tab:stat} is the overall accuracy of CC3 with MAEs and MSEs systematically below the chemical accuracy threshold (errors $<$ 0.043 eV or 1 kcal/mol), irrespective of the nature of the transition and the size of the molecule.
|
||||
CCSDR(3) are CCCSDT-3 can also be regarded as excellent performers with overall MAEs below $0.05$ eV, though one would notice a slight degradation of their performances for the $n \ra \pis$ excitations and the largest molecules of the database.
|
||||
The other third-order method, ADC(3), which enjoys a lower computational cost, is significantly less accuracy and does not really improve upon its second-order analog, even for the largest systems considered here, observation in line with a previous analysis by some of the authors \cite{Loos_2020d}.
|
||||
Nonetheless, ADC(3)'s accuracy improves in larger compounds, with a MAE of 0.24 eV (0.16 eV) for the subsets of the most compact (extended) compounds considered herein. The ADC(2.5) composite method introduced in Ref.~\cite{Loos_2020d}, which corresponds to grossly average the ADC(2) and ADC(3)
|
||||
values, yield an appreciable accuracy improvement, as shown in Fig.~\ref{fig:QUEST_stat}. Indeed, we note that the MAE of 0.07 eV obtained for ``large'' compounds is comparable to the one obtained with CCSDR(3) and CCSDT-3 for these molecules. All these third-order methods
|
||||
are rather equally efficient for valence and Rydberg transitions.
|
||||
|
||||
Concerning the second-order methods (which can be applied to larger molecules than the ones considered here), in terms of MAEs, we have the following ranking: EOM-MP2 $\approx$ CIS(D) $<$ CC2 $\approx$ ADC(2) $<$ CCSD $\approx$ STEOM-CCSD which fits our previous conclusions on the specific subsets \cite{Loos_2018a,Loos_2019,Loos_2020b,Loos_2020c,Loos_2020d}.
|
||||
Concerning the second-order methods (which have the indisputable advantage to be applicable to larger molecules than the ones considered here), we have the following ranking in terms of MAEs: EOM-MP2 $\approx$ CIS(D) $<$ CC2 $\approx$ ADC(2) $<$ CCSD $\approx$ STEOM-CCSD, which fits our previous conclusions on the specific subsets \cite{Loos_2018a,Loos_2019,Loos_2020b,Loos_2020c,Loos_2020d}.
|
||||
A very similar ranking is obtained when one looks at the MSEs.
|
||||
It is noteworthy that the performances of EOM-MP2 and CCSD are getting notably worse when the system size increases, while CIS(D) and STEOM-CCSD have a very stable behavior with respect to system size.
|
||||
Indeed, the EOM-MP2 MAE attains 0.42 eV for molecules containing between 7 and 10 non-hydrogen atoms, whereas the CCSD tendency to overshoot the transition energies yield a MSE of 0.22 eV for the same set (a rather large error).
|
||||
|
|
@ -1392,20 +1391,20 @@ and the value is considered as not safe when one or more value as not safe
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\label{sec:ccl}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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In the present review article, we have presented and extended the QUEST database of highly-accurate excitation energies for molecules systems \cite{Loos_2020a,Loos_2018a,Loos_2019,Loos_2020b,Loos_2020c} that we started building
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in 2018 and that is now composed by more than 500 vertical excitations, many of which can be reasonably considered as within 1 kcal/mol (or less) of the FCI limit for the considered (accurate) geometry and basis set (\emph{aug}-cc-pVTZ).
|
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in 2018 and that is now composed by more than 500 vertical excitations, many of which can be reasonably considered as within 1 kcal/mol (or less) of the FCI limit for the considered CC3/aug-cc-pVTZ geometry and basis set (\emph{aug}-cc-pVTZ).
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In particular, we have detailed the specificities of our protocol by providing computational details regarding geometries, basis sets, as well as reference and benchmarked computational methods. The content of our five QUEST subsets has
|
||||
been presented in details, and for each of them, we have provided the number of reference excitation energies, the nature and size of the molecules, the list of benchmarked methods, as well as other specificities. Importantly, we have
|
||||
been presented in details, and for each of them, we have provided the number of reference excitation energies, the nature and size of the molecules, the list of benchmarked methods, as well as other useful specificities. Importantly, we have
|
||||
proposed a new method to faithfully estimate the extrapolation error in SCI calculations. This new method based on Gaussian random variables has been tested by computing additional FCI values for five- and six-membered rings.
|
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After having discussed the generation of our TBEs, we have reported a comprehensive benchmark for a significant number of methods on the entire QUEST set with, in addition, a specific analysis for each type of excited states.
|
||||
Finally, the main features of the website specifically designed to gather the entire data generated during these past few years have been presented and discussed.
|
||||
|
||||
Paraphrasing Thiel's conclusions \cite{Schreiber_2008}, we hope that not only the QUEST database will be used for further benchmarking and testing, but that other research groups will also improve it, providing not only corrections
|
||||
(inevitable in such a large data set), but more importantly extensions with both improved estimates for some compounds and states, or new molecules.
|
||||
In that framework, we provide in the {\SupInf} a file with all our benchmark data.
|
||||
In this framework, we provide in the {\SupInf} a file with all our benchmark data.
|
||||
|
||||
Regarding future improvements and extensions, we would like to mention that although our present goal is to produce chemically accurate vertical excitation energies, we are currently devoting great efforts to obtain highly-accurate excited-state properties \cite{Hodecker_2019,Eriksen_2020b} as such dipoles and oscillator strengths for molecules of small and medium sizes \cite{Chrayteh_2021,Sarkar_2021}, so as to complete previous efforts aiming at determining accurate excited-state geometries \cite{Budzak_2017,Jacquemin_2018}.
|
||||
Reference ground-state properties (such as correlation energies and atomization energies) are also being currently produced \cite{Scemama_2020,Loos_2020f}.
|
||||
Besides this, because computing 500 (or so) excitation energies can be a costly exercise even with effective computational approaches, we are planning on developing a ``diet set'' following the philosophy of the ``diet GMTKN55'' set proposed recently by Gould \cite{Gould_2018b}.
|
||||
Besides this, because computing 500 (or so) excitation energies can be a costly exercise even with cheap computational methods, we are planning on developing a ``diet set'' following the philosophy of the ``diet GMTKN55'' set proposed recently by Gould \cite{Gould_2018b}.
|
||||
We hope to report on this in the new future.
|
||||
|
||||
%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
||||
|
|
@ -1423,9 +1422,9 @@ DJ acknowledges the \textit{R\'egion des Pays de la Loire} for financial support
|
|||
The authors have declared no conflicts of interest for this article.
|
||||
|
||||
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
||||
\section*{Supporting Information}
|
||||
\section*{supporting information}
|
||||
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
||||
Cartesian coordinates of each molecules (in bohr), Python code associated with the procedure to compute the extrapolated FCI excitation energies and their associated error bars (as well as additional examples for smaller systems), a detailed discussion of each molecule of the QUEST\#5 subset including comparisons with literature data, Excel spreadsheet gathering all benchmark data and additional statistical analyses for various molecule and excitation subsets.
|
||||
Cartesian coordinates of each molecule (in bohr), Python code associated with the algorithm employed to compute the extrapolated FCI excitation energies and their associated error bars (as well as additional examples for smaller systems), a detailed discussion of each molecule of the QUEST\#5 subset including comparisons with literature data, Excel spreadsheet gathering all benchmark data and additional statistical analyses for various molecular and excitation subsets.
|
||||
|
||||
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
||||
\bibliography{QUESTDB}
|
||||
|
|
|
|||
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Reference in New Issue
Block a user