Browsing by Subject Alkali metals
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 13-Aug-2025 | /NaMg-CIP/DFT speciationDFT1 | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1019.00270304; Eh | |||
| 13-Aug-2025 | /NaMg-CIP/DFT speciationDFT1004b | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | - | VSTO-6G ZDO | -0.299616558570; Eh | |||
| 13-Aug-2025 | /NaMg-CIP/DFT speciationDFT101 | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -785.359059011; Eh | |||
| 13-Aug-2025 | /NaMg-CIP/DFT speciationDFT102 | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -785.367507259; Eh | |||
| 13-Aug-2025 | /NaMg-CIP/DFT speciationDFT1071 | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1448.27178718; Eh | |||
| 13-Aug-2025 | /NaMg-CIP/DFT speciationDFT1072 | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1448.25396531; Eh | |||
| 13-Aug-2025 | /NaMg-CIP/DFT speciationDFT1159 | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1534.70791938; Eh | |||
| 13-Aug-2025 | /NaMg-CIP/DFT speciationDFT1163 | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1679.92097051; Eh | |||
| 13-Aug-2025 | /NaMg-CIP/DFT speciationDFT1216 | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -2195.63024536; Eh | |||
| 13-Aug-2025 | /NaMg-CIP/DFT speciationDFT15 | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1679.93206022; Eh | |||
| 13-Aug-2025 | /NaMg-CIP/DFT speciationDFT1507 | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1534.68979999; Eh | |||
| 13-Aug-2025 | /NaMg-CIP/DFT speciationDFT1508 | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1534.70757023; Eh | |||
| 13-Aug-2025 | /NaMg-CIP/DFT speciationDFT155bb | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | - | VSTO-6G ZDO | - | |||
| 13-Aug-2025 | /NaMg-CIP/DFT speciationDFT156 | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -980.983724636; Eh | |||
| 13-Aug-2025 | /NaMg-CIP/DFT speciationDFT157 | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -980.987592132; Eh | |||
| 13-Aug-2025 | /NaMg-CIP/DFT speciationDFT159 | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1641.79843714; Eh | |||
| 13-Aug-2025 | /NaMg-CIP/DFT speciationDFT160 | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1641.89526438; Eh | |||
| 13-Aug-2025 | /NaMg-CIP/DFT speciationDFT1891b | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | - | VSTO-6G ZDO | -0.401697585960; Eh | |||
| 13-Aug-2025 | /NaMg-CIP/DFT speciationDFT191 | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1641.94561672; Eh | |||
| 13-Aug-2025 | /NaMg-CIP/DFT speciationDFT2 | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1019.00274959; Eh |