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. |
---|---|---|---|---|---|---|---|---|---|---|---|
7-Jul-2020 | I2s_a | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -10019.9070186; Eh | ||||
7-Jul-2020 | I2s_b | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -10019.9113432; Eh | ||||
7-Jul-2020 | I7s | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -10894.2500261; Eh | ||||
7-Jul-2020 | 1 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* GENECP | -2096.40853780; Eh | ||||
22-Jul-2018 | /G09/G09_P1/UO2_NO3_2H2O UO2_NO3_2H2O | Petrus, Enric | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G*; SDD | -1060.71341943; Eh | ||||
7-Jul-2020 | I5s | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -10019.9193711; Eh | ||||
7-Jul-2020 | I2s | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -10019.8931345; Eh | ||||
7-Jul-2020 | I3s | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -10019.9196220; Eh | ||||
7-Jul-2020 | I4s | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -10019.8991070; Eh | ||||
30-Sep-2021 | /Water/adducts_water/add_ch3oTs ch3oTs-sch2ch3_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -1412.45282216; Eh |
Results 6221-6230 of 9919 (Search time: 0.008 seconds).
Discover
Subject
- 379 Homogeneous catalysis
- 340 Copper
- 292 Nickel
- 259 Reaction mechanisms
- 236 Organometallic catalysis
- 236 Propargylic Substitution
- 210 Gold
- 206 SN2
- 206 Transition states
- 198 Alkyne trimerisation
- next >
Method
- 1 TD-FC