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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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 | ||||
8-Jun-2022 | /td_DFT 3x3-3L-ABA | Mu, Manting | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RTD-wB97XD-FC | 6-31G(D,P) GEN | -3454.259153; Eh | ||||
8-Jun-2022 | /td_DFT 4x4-2L-AB | Mu, Manting | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RTD-wB97XD-FC | 6-31G(D,P) GEN | -3679.2920683; Eh | ||||
8-Jun-2022 | /td_DFT 3x3-2L-AB | Mu, Manting | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RTD-wB97XD-FC | 6-31G(D,P) GEN | -2302.8179986; Eh | ||||
8-Jun-2022 | /td_DFT 3x3-1L | Mu, Manting | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RTD-wB97XD-FC | 6-31G(D,P) GEN | -1151.3796011; Eh | ||||
8-Jun-2022 | /td_DFT 4x4-1L | Mu, Manting | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RTD-wB97XD-FC | 6-31G(D,P) GEN | -1839.5960405; Eh | ||||
19-Nov-2023 | /TBHP/12-hydride-shift Hb | Mu, Manting | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | - | SDD 6-31G(D,P) 6-31+G(D,P) | -1392.25369963; Eh | ||||
5-May-2023 | /FH NaCo-Int-HMDS-2FH | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | - | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) | - | ||||
23-Dec-2023 | /CoTMP2_pathways/no-explicit-THF I3Co | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | - | - |
Results 21-30 of 33 (Search time: 0.002 seconds).
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- 12 RTD-wB97XD-FC
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- 4 UwB97XD
- 2 RwB97XD-FC