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-ptbu3-6cn11-c4/3h-ptbu3-6cn11-c4-opt 3h_ptbu3_6cn11_c4 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1570.18839936; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome02-ts-rxt-c1/3e-pcy3-6ome02-ts-rxt-c1-orcasp 3e_pcy3_6ome02_ts_rxt_c1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1997.85493126; Eh | |||
 | 26-Jan-2025 | /3j-iprjohnphos/3j-iprjohnphos-06-c2-h2o/3j-iprjohnphos-06-c2-h2o-orcasp 3j-iprjohnphos-06-c2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1954.01043206; Eh | |||
 | 26-Jan-2025 | /3l-phdavephos/3l-phdavephos-08-c3-boh3/3l-phdavephos-08-c3-boh3-orcasp 3l-phdavephos-08-c3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2313.14362192; Eh | |||
 | 26-Jan-2025 | /3z-adjohnphos/3z-adjohnphos-11-c4/3z-adjohnphos-11-c4-orcasp 3z-adjohnphos-11-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2243.42587016; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome03-c1/3e-pcy3-6ome03-c1-orcasp 3e_pcy3_6ome03_c1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1997.86579382; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-15-t2/3d-pcpt3-15-t2-orcasp 3d-pcpt3-15-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1766.10995728; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-34-ya/3r-xphos-34-ya-orcasp 3r-xphos-34-ya-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2463.00235598; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-06-c2-h2o/3e-pcy3-06-c2-h2o-opt 3e-pcy3-06-c2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1962.07083911; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-20-ts-t3-t4/3a-pph3-20-ts-t3-t4-opt 3a-pph3-20-ts-t3-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1699.15940139; Eh |
Results 4591-4600 of 5927 (Search time: 0.007 seconds).