ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Mai, Timothy | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2023-12-05T19:20:29Z | - |
| dc.date.available | 2023-12-05T19:20:29Z | - |
| dc.date.created | 2023-12-05T20:20:27.514+01:00 | - |
| dc.date.issued | 2023-12-05T20:20:27.514+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/314748 | - |
| dc.description | B3LYP, pc-1, QST3, 3H2O, GD3BJ, COSMO | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-320 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | TCEP-NADP_TS_Adduct_opt | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-12-05T19:20:29Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevB.01 | en |
| cml.method | RB3LYP | en |
| cml.basisset | GEN | en |
| cml.multiplicity | 1 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | 1 1 | en |
| cml.energy.value | -2173.07620625 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C19H34N2O13P | en |
| cml.calculationtype | Geometry optimization TS | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Sohl_2023_IDH1 - DOI: 10.19061/iochem-bd-6-320 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/314748
Item files in Browse 
HTML5 resume (see conditions inside)