Search
Add filters:
Use filters to refine the search results.
Item hits:
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 10-Mar-2021 | /SILVER/TS 33pin-Ag-TS | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -2934.48172686; Eh | |||
![]() | 10-Mar-2021 | /SILVER/TS 1apin-Ag-TS | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -2113.27363144; Eh | |||
![]() | 10-Mar-2021 | /LITHIUM 2cpindan-Li | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | 6-31G(D,P) | -1208.6144886; Eh | |||
![]() | 21-Oct-2020 | TS3b | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | GENECP | - | |||
![]() | 21-Oct-2020 | TS4 | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | GENECP | - | |||
![]() | 10-Mar-2021 | /LITHIUM 2bpindan-Li | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | 6-31G(D,P) | -1016.9338511; Eh | |||
![]() | 10-Mar-2021 | /LITHIUM 2apindan-Li | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | 6-31G(D,P) | -977.6331662; Eh | |||
![]() | 10-Mar-2021 | /LITHIUM 2c2pin-Li | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | 6-31G(D,P) | -1099.6039717; Eh | |||
![]() | 10-Mar-2021 | /LITHIUM 2b2pin-Li | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | 6-31G(D,P) | -907.9233176; Eh | |||
![]() | 10-Mar-2021 | /LITHIUM 2a2pin-Li | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | 6-31G(D,P) | -868.6241817; Eh |
Results 11-20 of 178 (Search time: 0.001 seconds).
Discover
Subject
Calculation type