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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn13-t1/3h-ptbu3-6cn13-t1-orcasp 3h_ptbu3_6cn13_t1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1744.07281093; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-30-ts-t2-xb/3w-tbuxphos-30-ts-t2-xb-opt 3w-tbuxphos-30-ts-t2-xb-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2311.27263435; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-39-t2-lig/9h-pme3-39-t2-lig-opt 9h-pme3-39-t2-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1761.40699657; Eh | |||
 | 26-Jan-2025 | /3n-cymephos/3n-cymephos-99-lig/3n-cymephos-99-lig-opt 3n-cymephos-99-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1311.73956063; Eh | |||
 | 26-Jan-2025 | /3z-adjohnphos/3z-adjohnphos-23-ts-c5-c6/3z-adjohnphos-23-ts-c5-c6-orcasp 3z-adjohnphos-23-ts-c5-c6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2495.32703198; Eh | |||
 | 26-Jan-2025 | /3u-tbumephos/3u-tbumephos-06-c2-h2o/3u-tbumephos-06-c2-h2o-orcasp 3u-tbumephos-06-c2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2071.51125815; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cne01-ecrxt/3m-cyjohnphos-6cne01-ecrxt-orcasp 3m_cyjohnphos_6cne01_ecrxt | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2436.28753330; Eh | |||
 | 26-Jan-2025 | /3v-tbudavephos/3v-tbudavephos-21-t4/3v-tbudavephos-21-t4-orcasp 3v-tbudavephos-21-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1913.91970619; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-01-rxt/9e-pcbu3-01-rxt-orcasp 9e-pcbu3-01-rxt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1648.48074778; Eh | |||
 | 26-Jan-2025 | /3n-cymephos/3n-cymephos-05-c2/3n-cymephos-05-c2-orcasp 3n-cymephos-05-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2149.64294558; Eh |
Results 2621-2630 of 5927 (Search time: 0.004 seconds).