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. |
---|---|---|---|---|---|---|---|---|---|---|---|
11-May-2018 | /mechanism_cesium NB10_Cs_C1_EH | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE | - | -2874.33514109; Eh | ||||
11-May-2018 | /metastable1h2o_with_cesium NB10_Cs_C2_CDOWN_freq | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE | - | -2874.33229960; Eh | ||||
11-May-2018 | /mechanism_without_alkali NB10_opt_EHFH | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBE1PBE | - | -2830.06806704; Eh | ||||
11-May-2018 | /metastable1h2o_with_cesium NB10_Cs_C1_BOPEN_freq | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE | - | -2874.32705193; Eh | ||||
11-May-2018 | /metastable1h2o_with_cesium NB10_Cs_C1_EH_freq | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE | - | -2874.33514109; Eh | ||||
11-May-2018 | /metastable1h2o_with_cesium NB10_Cs_C1_CDOWN_freq | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE | - | -2874.32441530; Eh | ||||
11-May-2018 | /positionsp1p2p3 NB10_Rb_opt_freq_pos3_ra | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBE1PBE | - | -2701.42999437; Eh | ||||
11-May-2018 | /metastable1h2o_without_alkali NB10_opt_DH | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBE1PBE | - | -2753.72069476; Eh | ||||
11-May-2018 | /metastable1h2o_without_alkali NB10_opt_BH | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBE1PBE | - | -2753.70537047; Eh | ||||
11-May-2018 | /mechanism_without_alkali NB10_opt_EHCH | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBE1PBE | - | -2830.09060341; Eh |
Results 11-20 of 35 (Search time: 0.001 seconds).
Discover
Calculation type