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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /9h-pme3/9h-pme3-17-ts-t2-t3/9h-pme3-17-ts-t2-t3-orcasp 9h-pme3-17-ts-t2-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1375.78005499; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome17-ts-t2-t3/3e-pcy3-6ome17-ts-t2-t3-opt 3e_pcy3_6ome17_ts_t2_t3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2076.33405850; Eh | |||
 | 26-Jan-2025 | /3b-potol3/3b-potol3-06-c2-h2o/3b-potol3-06-c2-h2o-opt 3b-potol3-06-c2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2068.98346537; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-35-ts-ya-c1/3r-xphos-35-ts-ya-c1-opt 3r-xphos-35-ts-ya-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2465.83051571; Eh | |||
 | 26-Jan-2025 | /3n-cymephos/3n-cymephos-08-c3-boh3/3n-cymephos-08-c3-boh3-opt 3n-cymephos-08-c3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2228.33430624; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-05-c2/3w-tbuxphos-05-c2-opt 3w-tbuxphos-05-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2311.30964886; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cne04-ts-ec1-ec2/3h-ptbu3-6cne04-ts-ec1-ec2-orcasp 3h_ptbu3_6cne04_ts_ec1_ec2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1977.90847787; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-51-tl-ref/3h-ptbu3-51-tl-ref-orcasp 3h-ptbu3-51-tl-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1904.69045270; Eh | |||
 | 26-Jan-2025 | /3b-potol3/3b-potol3-24-t5/3b-potol3-24-t5-orcasp 3b-potol3-24-t5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2066.75684092; Eh | |||
 | 26-Jan-2025 | /3b-potol3/3b-potol3-13-t1/3b-potol3-13-t1-orcasp 3b-potol3-13-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1990.49840942; Eh |
Results 4751-4760 of 5927 (Search time: 0.003 seconds).