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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
26-Jan-2025
/3w-tbuxphos/3w-tbuxphos-75-t5ob/3w-tbuxphos-75-t5ob-orcasp 3w-tbuxphos-75-t5ob-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1923.96808797; Eh
26-Jan-2025
/3w-tbuxphos/3w-tbuxphos-71-ts-t4ob-t4-6mps/3w-tbuxphos-71-ts-t4ob-t4-6mps-opt 3w-tbuxphos-71-ts-t4ob-t4-6mps-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2463.88553156; Eh
26-Jan-2025
/3w-tbuxphos/3w-tbuxphos-68-ts-t4ob-t4-4mps/3w-tbuxphos-68-ts-t4ob-t4-4mps-opt 3w-tbuxphos-68-ts-t4ob-t4-4mps-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2387.56130679; Eh
26-Jan-2025
/3w-tbuxphos/3w-tbuxphos-70-t4ob-2h2o/3w-tbuxphos-70-t4ob-2h2o-opt 3w-tbuxphos-70-t4ob-2h2o-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2463.90511605; Eh
26-Jan-2025
/3w-tbuxphos/3w-tbuxphos-69-t4-boh3/3w-tbuxphos-69-t4-boh3-opt 3w-tbuxphos-69-t4-boh3-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2387.61188941; Eh
26-Jan-2025
/3w-tbuxphos/3w-tbuxphos-71-ts-t4ob-t4-6mps/3w-tbuxphos-71-ts-t4ob-t4-6mps-orcasp 3w-tbuxphos-71-ts-t4ob-t4-6mps-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2461.11692972; Eh
26-Jan-2025
/3w-tbuxphos/3w-tbuxphos-68-ts-t4ob-t4-4mps/3w-tbuxphos-68-ts-t4ob-t4-4mps-orcasp 3w-tbuxphos-68-ts-t4ob-t4-4mps-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2384.85078467; Eh
26-Jan-2025
/3w-tbuxphos/3w-tbuxphos-67-t4ob-h2o/3w-tbuxphos-67-t4ob-h2o-orcasp 3w-tbuxphos-67-t4ob-h2o-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2384.92316019; Eh
26-Jan-2025
/3w-tbuxphos/3w-tbuxphos-70-t4ob-2h2o/3w-tbuxphos-70-t4ob-2h2o-orcasp 3w-tbuxphos-70-t4ob-2h2o-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2461.15980446; Eh
26-Jan-2025
/3w-tbuxphos/3w-tbuxphos-69-t4-boh3/3w-tbuxphos-69-t4-boh3-orcasp 3w-tbuxphos-69-t4-boh3-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2384.92301943; Eh
Results 3551-3560 of 5215 (Search time: 0.004 seconds).
Discover
Author
5064
Ser, Cher Tian
92
Pires-Valverde, Danillo
54
Garcia, Sergio
Method
2532
RPBEPBE
39
DFT
27
ADC(2)
21
CASPT2
20
CASSCF
15
TDDFT
12
RPBE1PBE
12
TDA-FC
1
HF