Browsing by Title
Showing results 2332 to 2351 of 4791
< previous
next >
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Sep-2021 | INT_C2P | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVP | -1087.45293884; Eh | |||
 | 20-Sep-2021 | INT_C4 | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UwB97XD | DEF2TZVP | -1087.41615259; Eh | |||
 | 20-Sep-2021 | INT_C4P | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point TS | RwB97XD | DEF2TZVP | -1087.44313805; Eh | |||
 | 20-Sep-2021 | INT_HOO | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | DEF2TZVP | - | |||
 | 20-Sep-2021 | INT_OO | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVP | -1087.44742393; Eh | |||
 | 20-Sep-2021 | INT_OOH | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | DEF2TZVP | - | |||
 | 3-Jan-2023 | IQ-Me_anion_D0_Min | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D,P) | -1322.97065748; Eh | |||
| 3-Jan-2023 | IQ-Me_S0_Min | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | 6-311G(D,P) | -1322.89103709; Eh | |||
| 3-Jan-2023 | IQ-Me_S0_Min | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | 6-311G(D,P) | -1323.95248295; Eh | |||
| 3-Jan-2023 | IQ-Me_S0_Min | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | 6-311G(D,P) | -1322.93415064; Eh | |||
| 3-Jan-2023 | IQ-Me_S1_Min | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE; TD-FC | 6-311G(D,P) | -1322.92531398; Eh | |||
 | 15-Dec-2021 | Iq_mecp | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | 6-31G(D) | -2488.8430956; Eh | |||
 | 15-Dec-2021 | Iq_pytacn | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | 6-31G(D) | -2257.7648946; Eh | |||
 | 5-Jul-2022 | isomerization_RC_CF3 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UM06L | DEF2SVP | -2706.84879694; Eh | |||
 | 5-Jul-2022 | isomerization_reactant_complex_H | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UM06L | DEF2SVP | -2370.10153266; Eh | |||
 | 5-Jul-2022 | isomerization_reactant_complex_OMe | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UM06L | DEF2SVP | -2484.53538139; Eh | |||
 | 5-Jul-2022 | isomerization_TS_CF3 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UM06L | DEF2SVP | -2706.81046987; Eh | |||
 | 5-Jul-2022 | isomerization_TS_H | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UM06L | DEF2SVP | -2370.06982102; Eh | |||
 | 5-Jul-2022 | isomerization_TS_OMe | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UM06L | DEF2SVP | -2484.50013958; Eh | |||
 | 15-Dec-2021 | IV_d_mecp | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | 6-31G(D) | -2488.838672; Eh |