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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 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 | |||
![]() | 28-Apr-2020 | BH_act-product | Garcia Melchor, Max | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RwB97XD | SDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN | -1915.47989404; Eh | |||
![]() | 28-Apr-2020 | I1 | Garcia Melchor, Max | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RwB97XD | SDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN | -1832.26161137; Eh | |||
![]() | 28-Apr-2020 | I2 | Garcia Melchor, Max | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | SDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN | -1915.50917216; Eh | |||
![]() | 28-Apr-2020 | I3 | Garcia Melchor, Max | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RwB97XD | SDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN | -1915.50648852; Eh | |||
![]() | 28-Apr-2020 | I4 | Garcia Melchor, Max | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | SDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN | -1998.73233367; Eh | |||
![]() | 28-Apr-2020 | I5 | Garcia Melchor, Max | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | SDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN | -1916.70245683; Eh | |||
![]() | 28-Apr-2020 | I6 | Garcia Melchor, Max | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | SDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN | -1916.70256490; Eh | |||
![]() | 28-Apr-2020 | I7 | Garcia Melchor, Max | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | SDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN | -1997.58985243; Eh | |||
![]() | 28-Apr-2020 | I8 | Garcia Melchor, Max | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | SDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN | -1997.59866895; Eh |
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