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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 2x2-1L | Mu, Manting | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RwB97XD-FC | 6-31G(D) 6-31G(D,P) GEN | -615.5695113; 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 | |||
| 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 | /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 | /4x4 4x4-2L_AB | Mu, Manting | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RwB97XD | 6-31G(D) 6-31G(D,P) GEN | -3679.29206825; Eh | |||
| 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 3x3-2L_AB | Mu, Manting | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RwB97XD | 6-31G(D) 6-31G(D,P) GEN | -2302.81799857; 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 | /3x3 3x3-3L_ABC | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RwB97XD | 6-31G(D) 6-31G(D,P) GEN | -3454.25774036; 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 |
Results 11-20 of 21 (Search time: 0.0 seconds).