10
0
mirror of https://github.com/LCPQ/QUESTDB_website.git synced 2024-11-04 05:03:53 +01:00

pdf to png

This commit is contained in:
Pierre-Francois Loos 2020-09-10 17:15:48 +02:00
parent f4404732b9
commit 43629ee74e
5 changed files with 2 additions and 2 deletions

View File

@ -8,9 +8,9 @@ The QUEST database provides theoretical best estimates (TBEs) for more than 470
The molecules included in the QUEST dataset have been systematically optimized at the CC3/aug-cc-pVTZ level of theory, except for a very few cases.
The QUEST dataset of vertical excitations is composed by 5 subsets:
{{< figure src="/img/subsets.pdf" title="Composition of each of the five subsets making up the present QUEST dataset of highly-accurate vertical excitation energies" >}}
{{< figure src="/img/subsets.png" title="Composition of each of the five subsets making up the present QUEST dataset of highly-accurate vertical excitation energies" >}}
{{< figure src="/img/molecules.pdf" title="Molecules 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)." >}}
{{< figure src="/img/molecules.png" title="Molecules 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)." >}}
### [QUEST#1](https://pubs.acs.org/doi/10.1021/acs.jctc.8b00406)
The QUEST#1 benchmark set consists of 110 vertical excitation energies (as well as oscillator strengths) from 18 molecules with sizes ranging from one to three non-hydrogen atoms (water, hydrogen sulfide, ammonia, hydrogen chloride, dinitrogen, carbon monoxide, acetylene, ethylene, formaldehyde, methanimine, thioformaldehyde, acetaldehyde, cyclopropene, diazomethane, formamide, ketene, nitrosomethane, and the smallest

Binary file not shown.

BIN
static/img/molecules.png Normal file

Binary file not shown.

After

Width:  |  Height:  |  Size: 515 KiB

Binary file not shown.

BIN
static/img/subsets.png Normal file

Binary file not shown.

After

Width:  |  Height:  |  Size: 87 KiB