Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 3-Oct-2019 | water_sp2_ts_pdpme32_c_transnoulliu_fromDMF_calcall6 | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3853.28398140; Eh | |||
 | 3-Oct-2019 | water_sp2_ts_pdph3_c_trans2 | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3274.17884104; Eh | |||
 | 3-Oct-2019 | water_sp2_ts_pdph3_s_trans | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3274.17884105; Eh | |||
 | 3-Oct-2019 | THF_sp2_ts_pdpph3_s_cis_fromDMFb | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) 6-31G(D) SDD GEN | -3967.33105411; Eh | |||
 | 3-Oct-2019 | THF_sp2_ts_pdpph3_s_cis_fromDMF | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) 6-31G(D) SDD GEN | -3967.33105612; Eh | |||
 | 3-Oct-2019 | gas_sp2_ts_pdpph32_c_cis2 | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) 6-31G(D) SDD GEN | -5003.62127768; Eh | |||
 | 3-Oct-2019 | gas_sp2_ts_pdph32_c_cis_M06 | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RM06 | 6-31+G(D,P) SDD GEN | -3616.88666348; Eh | |||
 | 3-Oct-2019 | gas_sp2_ts_pdph32_s_cis | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3617.32435888; Eh | |||
 | 3-Oct-2019 | DMF_sp2_ts_pdpf32_s_cis | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -4213.01532802; Eh | |||
 | 3-Oct-2019 | DMF_sp2_ts_pdph32_s_cis | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3617.33109564; Eh |
Results 21-30 of 111 (Search time: 0.001 seconds).