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 | /9e-pcbu3/9e-pcbu3-14-ts-t1-t2/9e-pcbu3-14-ts-t1-t2-orcasp 9e-pcbu3-14-ts-t1-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1648.45626769; Eh | |||
 | 26-Jan-2025 | /3o-davephos/3o-davephos-07-ts-c2-c3/3o-davephos-07-ts-c2-c3-orcasp 3o-davephos-07-ts-c2-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2320.24575475; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn18-t3-boh3/3h-ptbu3-6cn18-t3-boh3-orcasp 3h_ptbu3_6cn18_t3_boh3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1820.35243749; Eh | |||
 | 26-Jan-2025 | /9a-cbujohnphos/9a-cbujohnphos-19-t3/9a-cbujohnphos-19-t3-orcasp 9a-cbujohnphos-19-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1777.98478148; Eh | |||
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-19-t3/3t-tbujohnphos-19-t3-orcasp 3t-tbujohnphos-19-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1780.38427189; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-13-t1/9e-pcbu3-13-t1-orcasp 9e-pcbu3-13-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1648.46765350; Eh | |||
 | 26-Jan-2025 | /3y-me4tbuxphos/3y-me4tbuxphos-59-t2-2h2o/3y-me4tbuxphos-59-t2-2h2o-opt 3y-me4tbuxphos-59-t2-2h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2620.82184859; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6ome04-ts-c1-c2/3h-ptbu3-6ome04-ts-c1-c2-opt 3h_ptbu3_6ome04_ts_c1_c2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1768.15826681; Eh | |||
 | 26-Jan-2025 | /3u-tbumephos/3u-tbumephos-17-ts-t2-t3/3u-tbumephos-17-ts-t2-t3-opt 3u-tbumephos-17-ts-t2-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2073.70535665; Eh | |||
 | 26-Jan-2025 | /base-reactants/base-reactants-bpinoh/base-reactants-bpinoh-opt base-reactants-bpinoh-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -486.212172355; Eh |
Results 5411-5420 of 5927 (Search time: 0.002 seconds).