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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Mar-2023 | /NaB-TMP-no-ansiole I1Na | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1091.69637279; Eh | |||
 | 16-Mar-2023 | /NaB-TMP-no-ansiole NaB-sodiation_prod-XRD | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2053.13366594; Eh | |||
 | 16-Mar-2023 | /NaB-TMP-no-ansiole NaB-boration_prod | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2053.13320974; Eh | |||
 | 16-Mar-2023 | /LiB-TMP-no-ansiole LiB-boration_prod-XRD | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -1898.41130474; Eh | |||
 | 16-Mar-2023 | /LiB-TMP-no-ansiole Li-PMDETA-TMP-B-NHCH-frozen-ts-disp-f | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2307.46726284; Eh | |||
 | 8-Jun-2022 | /2x2 2x2-2L_AA | Mu, Manting | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RwB97XD | 6-31G(D) 6-31G(D,P) GEN | -1231.16773197; Eh | |||
| 8-Jun-2022 | /3x3 3x3-3L_ABA | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D) 6-31G(D,P) GEN | -3454.25895737; Eh | |||
| 8-Jun-2022 | /2x2 2x2-2L_AB | Mu, Manting | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RwB97XD | 6-31G(D) 6-31G(D,P) GEN | -1231.16760277; Eh | |||
| 8-Jun-2022 | /2x2 2x2-1L | Mu, Manting | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RwB97XD | 6-31G(D) 6-31G(D,P) GEN | -615.569511343; Eh | |||
 | 16-Mar-2023 | /LiB-TMP-no-ansiole Li-PMDETA-TMP-B-NHCH-frozen-ts-disp-b | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2307.46619382; Eh |
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