Update README.md
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README.md
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@@ -52,26 +52,26 @@ properly processed.
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## Additional Information
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The field "labels" contains the following quantities (in this order) for each item:
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0 A GHz Rotational constant
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1 B GHz Rotational constant
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2 C GHz Rotational constant
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3 μ D Dipole moment
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4 α a0^3 Isotropic polarizability
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5 ϵHOMO Ha Energy of HOMO
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6 ϵLUMO Ha Energy of LUMO
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7 ϵgap Ha Gap (ϵLUMO−ϵHOMO)
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8 R^2 a0^2 Electronic spatial extent
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9 zpve Ha Zero point vibrational energy
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10 U0 Ha Internal energy at 0 K
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11 U Ha Internal energy at 298.15 K
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12 H Ha Enthalpy at 298.15 K
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13 G Ha Free energy at 298.15 K
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14 Cv calmolK Heat capacity at 298.15 K
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15 U0at Ha Internal energy at 0 K - thermochem. energy
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16 Uat Ha Internal energy at 298.15 K - thermochem. energy
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17 Hat Ha Enthalpy at 298.15 K - thermochem. energy
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18 Gat Ha Free energy at 298.15 K - thermochem. energy
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19 Cvat calmolK Heat capacity at 298.15 K - thermochem. energy
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## Additional Information
|
| 53 |
|
| 54 |
The field "labels" contains the following quantities (in this order) for each item:
|
| 55 |
+
- 0 A GHz Rotational constant
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| 56 |
+
- 1 B GHz Rotational constant
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| 57 |
+
- 2 C GHz Rotational constant
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| 58 |
+
- 3 μ D Dipole moment
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| 59 |
+
- 4 α a0^3 Isotropic polarizability
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| 60 |
+
- 5 ϵHOMO Ha Energy of HOMO
|
| 61 |
+
- 6 ϵLUMO Ha Energy of LUMO
|
| 62 |
+
- 7 ϵgap Ha Gap (ϵLUMO−ϵHOMO)
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| 63 |
+
- 8 R^2 a0^2 Electronic spatial extent
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| 64 |
+
- 9 zpve Ha Zero point vibrational energy
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| 65 |
+
- 10 U0 Ha Internal energy at 0 K
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| 66 |
+
- 11 U Ha Internal energy at 298.15 K
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| 67 |
+
- 12 H Ha Enthalpy at 298.15 K
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| 68 |
+
- 13 G Ha Free energy at 298.15 K
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| 69 |
+
- 14 Cv calmolK Heat capacity at 298.15 K
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| 70 |
+
- 15 U0at Ha Internal energy at 0 K - thermochem. energy
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| 71 |
+
- 16 Uat Ha Internal energy at 298.15 K - thermochem. energy
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| 72 |
+
- 17 Hat Ha Enthalpy at 298.15 K - thermochem. energy
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| 73 |
+
- 18 Gat Ha Free energy at 298.15 K - thermochem. energy
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| 74 |
+
- 19 Cvat calmolK Heat capacity at 298.15 K - thermochem. energy
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| 75 |
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| 76 |
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| 77 |
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