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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
19-Mar-2021 | Na2-P | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2540.71005946; Eh | ||||
19-Mar-2021 | Na2-I2 | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -3414.59398721; Eh | ||||
28-Apr-2020 | 2 | Garcia Melchor, Max | Gaussian; 09; AM64L-G09RevA.02 | Geometry optimization Minimum | RwB97XD | SDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN | -1915.55268078; Eh | ||||
16-Mar-2023 | /Anisole-lowest-energypath I1 | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2399.78513476; Eh | ||||
16-Mar-2023 | /Anisole-lowest-energypath I21a | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -1438.37852105; Eh | ||||
16-Mar-2023 | /Anisole-lowest-energypath I41a | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -1029.26796225; Eh | ||||
16-Mar-2023 | /Anisole-lowest-energypath I31a | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -1438.37916726; Eh | ||||
16-Mar-2023 | /NaB-TMP-no-ansiole Na-PMDETA-TMP-B-NHscan-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 | -2462.20568345; 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 | /LiB-TMP-no-ansiole B-3CH2SiMe3_XRD | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31G(D) GEN | -1370.49355884; Eh |
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