Browsing by Title
Showing results 3092 to 3111 of 4713
< previous
next >
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-May-2024 | /long-FOMe-X-OMe rev_frq_ts_FOMe-gamma-CD-pA_1_2_1282195_out | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
| 29-May-2024 | /long-FOMe-X-OMe rev_frq_ts_FOMe-gamma-mixOB-pA_1_2_1286009_out | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
| 29-May-2024 | /long-FOMe-X-OMe rev_frq_ts_FOMe-ipso-AO-pA_1_2_1282198_out | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
| 29-May-2024 | /long-FOMe-X-OMe rev_frq_ts_FOMe-ipso-FG-pA_1_2_1282760_out | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
| 29-May-2024 | /long-FOMe-X-OMe rev_frq_ts_FOMe-ipso-GH-pA_1_2_1282768_out | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
| 29-May-2024 | /long-FOMe-X-OMe rev_frq_ts_FOMe-ipso-OF-pA_1_2_1286011_out | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
| 29-May-2024 | /long-FOMe-X-OMe ts_FOMe-gamma-AB-pA_1_2_1281136_out | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
| 29-May-2024 | /long-FOMe-X-OMe ts_FOMe-gamma-BC-pA_1_2_1303652_out | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
| 29-May-2024 | /long-FOMe-X-OMe ts_FOMe-gamma-CD-pA_1_2_1281140_out | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
| 29-May-2024 | /long-FOMe-X-OMe ts_FOMe-gamma-mixOB-pA_1_2_1285463_out | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
| 29-May-2024 | /long-FOMe-X-OMe ts_FOMe-ipso-AO-pA_1_2_1281142_out | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
| 29-May-2024 | /long-FOMe-X-OMe ts_FOMe-ipso-FG-pA_1_2_1281144_out | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
| 29-May-2024 | /long-FOMe-X-OMe ts_FOMe-ipso-GH-pA_1_2_1281148_out | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
| 29-May-2024 | /long-FOMe-X-OMe ts_FOMe-ipso-OF-pA_1_2_1285645_out | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 30-Oct-2017 | M0 | Borowski, Tomasz | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; B3LYP; AMBER | - | - | |||
 | 30-Oct-2017 | M0_Orca | Borowski, Tomasz | Orca; 3.0.3; RELEASE | Single point | DFT | SV(P) | -2862.45069923; Eh | |||
 | 30-Oct-2017 | M1 | Borowski, Tomasz | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; B3LYP; AMBER | - | - | |||
 | 30-Oct-2017 | M1_Orca | Borowski, Tomasz | Orca; 3.0.2; RELEASE | Single point | DFT | SV(P) | -3892.11734351; Eh | |||
 | 30-Oct-2017 | M2 | Borowski, Tomasz | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; B3LYP; AMBER | - | - | |||
 | 17-Jan-2020 | m2_opt_frq | Swart, Marcel | ADF; 2017 | Single point TS Quild | DFT | TZ2P | - |