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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
8-Jun-2022 | /4x4 4x4-1L | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D) 6-31G(D,P) GEN | -1839.59608261; Eh | ||||
8-Jun-2022 | /3x3 3x3-1L | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D) 6-31G(D,P) GEN | -1151.37962247; Eh | ||||
8-Jun-2022 | /td_DFT 4x4-3L-ABA | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RwB97XD; TD-FC | 6-31G(D,P) GEN | -5518.9928939; Eh | ||||
8-Jun-2022 | /td_DFT 4x4-4L-ABAB | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RwB97XD; TD-FC | 6-31G(D,P) GEN | -7358.6949552; Eh | ||||
16-Mar-2023 | /Anisole-alternative-TSs Na2-PMDETAdiss-SiMe3b_scanCHbb_ts1 | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2610.15230070; Eh | ||||
16-Mar-2023 | /Anisole-alternative-TSs Na-anisol-BR-product-scanCHb-ts | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2399.76488001; Eh | ||||
16-Mar-2023 | /Anisole-alternative-TSs NaB_ts1Conf15-fix-ts | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2399.76373822; Eh | ||||
16-Mar-2023 | /Anisole-alternative-TSs Na-anisol-BR-product-scanCHb-ts2 | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2399.77598208; 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 |
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- 110 Density functional calculations
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- 48 Boron
- 39 Alkenes
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- 23 Cooperative effects
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