NITRUH 2+ G = -1817.500650
DOI: 10.14469/hpc/13530 Metadata
Created: 2023-12-25 07:43
Last modified: 2023-12-28 08:57
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| NITRUH-8-2.gjf | 6KB | chemical/x-gaussian-input | Gaussian input file |
| NITRUH-8-2.log | 8MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 213MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 14KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 352MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13532 | Molecules of the year 2023. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1817.500650 |
| inchi | InChI=1S/C41H62N4/c1-26(2)30-19-17-20-31(27(3)4)34(30)44-36(38(9,10)23-40(44,13)14)42-25-43-37-39(11,12)24-41(15,16)45(37)35-32(28(5)6)21-18-22-33(35)29(7)8/h17-22,26-29H,23-24H2,1-16H3/b42-36-,43-37+ |
| inchikey | UOMUTDIIWTVYMO-YEPFNWBHSA-N |