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. |
---|---|---|---|---|---|---|---|---|---|---|---|
5-May-2023 | /BrF CoNa2-prod-BrF4 | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2754.71561726; Eh | ||||
5-May-2023 | /BrF CoNa2-prod-BrF3 | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2754.71725352; Eh | ||||
5-May-2023 | /BrF CoNa2-prod-BrF2 | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2754.71848942; Eh | ||||
5-May-2023 | /Cl NaCoHMDS-prod-brCl3 | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -3664.23499003; Eh | ||||
5-May-2023 | /Cl CoNa2-prod-Cl3b-dispffb | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -7375.30749414; Eh | ||||
5-May-2023 | /Cl NaCoHMDS-prod-tCl3 | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -3664.24391542; Eh | ||||
5-May-2023 | /FH NaCoHMDS-prod-brFH | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2682.34187325; Eh | ||||
5-May-2023 | /Cl NaCo-Int-HMDS-2Cl3 | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -4401.26828491; Eh | ||||
5-May-2023 | /Cl NaCo-Int-2Cl3-HMDS | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -4401.25460493; Eh | ||||
5-May-2023 | /FH NaCo-Int-2FH-HMDS | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2437.46022531; Eh |
Results 1-10 of 21 (Search time: 0.002 seconds).
Discover
Calculation type
Method
- 20 UwB97XD