Comp Chem 04 - Revision history

Bes: /* Today's Computational Task */

2020-04-30T18:31:19Z

Today's Computational Task

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Reporting

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Today's Computational Task

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 ===Today's Computational Task===
-'':(Please note that i have not completed this task (my first job has been running for ~3 hours), but i have been able to submit jobs. Jobs with incorrectly defined structures will fail quickly).''
+:''(Please note that i have not completed this task (my first job has been running for ~3 hours), but i have been able to submit jobs. Jobs with incorrectly defined structures will fail quickly).''
 Calculate the UV-Vis spectrum for both the non-colored, form of phenolphthalein and the pink-color form of phenolphthalein. These calculations will take a significantly longer period of time than previous calculations, so i suggest that you get 2 jobs running (colorless and pink), make sure the "email notification" box is checked under the "Utilities" tab...and return to this lab activity once both of your jobs are done...come to think of it, i am not sure the mail server is running on the iMAC Pro???

← Older revision		Revision as of 18:30, 30 April 2020
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	===Today's Computational Task===		===Today's Computational Task===
		+	'':(Please note that i have not completed this task (my first job has been running for ~3 hours), but i have been able to submit jobs. Jobs with incorrectly defined structures will fail quickly).''
		+
	Calculate the UV-Vis spectrum for both the non-colored, form of phenolphthalein and the pink-color form of phenolphthalein. These calculations will take a significantly longer period of time than previous calculations, so i suggest that you get 2 jobs running (colorless and pink), make sure the "email notification" box is checked under the "Utilities" tab...and return to this lab activity once both of your jobs are done...come to think of it, i am not sure the mail server is running on the iMAC Pro???		Calculate the UV-Vis spectrum for both the non-colored, form of phenolphthalein and the pink-color form of phenolphthalein. These calculations will take a significantly longer period of time than previous calculations, so i suggest that you get 2 jobs running (colorless and pink), make sure the "email notification" box is checked under the "Utilities" tab...and return to this lab activity once both of your jobs are done...come to think of it, i am not sure the mail server is running on the iMAC Pro???

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 ===Today's Computational Task===
 Calculate the UV-Vis spectrum for both the non-colored, form of phenolphthalein and the pink-color form of phenolphthalein. These calculations will take a significantly longer period of time than previous calculations, so i suggest that you get 2 jobs running (colorless and pink), make sure the "email notification" box is checked under the "Utilities" tab...and return to this lab activity once both of your jobs are done...come to think of it, i am not sure the mail server is running on the iMAC Pro???
 :Calculation parameters:

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 |Charge|| 0 or -2||  0 or -2
 |}
-*considered a ''post-HF'' type of theory that acknowledges electron correlation.
+:''*''considered a ''post-HF'' type of theory that acknowledges electron correlation.
 ====Reporting====
 :1) Screenshots or equivalent of UV-Vis spectra for both non-colored and pink structures.
 :2) Physical chemistry statement of why the pH>8 structure has color...look carefully at the orientation of the two phenol rings in the non-colored form...and compare this to the two phenol rings in the pink-form. Each ring is essentially a "box" with a ''λ<sub>max</sub>'' around 270 nm, but when the rings are conjugated and coplanar, the box dimension increase substantially leading to a ''λ<sub>max</sub>'' of ~ 650 nm.

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 |Calculation || Geometry optimization|| then Excited State and UV_vis
 |-
-|Theory||Moller-Plesset 2*|| CIS
+|Theory/Method||Moller-Plesset 2*|| CIS
 |-
 |Basis Set|| Routine 6-31G(d)||Routine 6-31G(d)

@@ Line 23: / Line 23: @@
 :Calculation parameters:
 {| Border=1
-| || Geometry optimization|| then UV_vis
+| || Geometry optimization|| then Excited State and UV_vis
 |Calculation||Moller-Plesset 2*|| CIS
 |-