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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
26-Jan-2025
/3z-adjohnphos/3z-adjohnphos-10-ts-c3-c4/3z-adjohnphos-10-ts-c3-c4-orcasp 3z-adjohnphos-10-ts-c3-c4-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2243.40642798; 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
26-Jan-2025
/3z-adjohnphos/3z-adjohnphos-13-t1/3z-adjohnphos-13-t1-orcasp 3z-adjohnphos-13-t1-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2419.09786433; Eh
26-Jan-2025
/3z-adjohnphos/3z-adjohnphos-07-ts-c2-c3/3z-adjohnphos-07-ts-c2-c3-opt 3z-adjohnphos-07-ts-c2-c3-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2498.18791948; Eh
26-Jan-2025
/3z-adjohnphos/3z-adjohnphos-06-c2-h2o/3z-adjohnphos-06-c2-h2o-opt 3z-adjohnphos-06-c2-h2o-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2498.19702449; Eh
26-Jan-2025
/3z-adjohnphos/3z-adjohnphos-08-c3-boh3/3z-adjohnphos-08-c3-boh3-opt 3z-adjohnphos-08-c3-boh3-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2498.20067535; Eh
26-Jan-2025
/3z-adjohnphos/3z-adjohnphos-09-c3/3z-adjohnphos-09-c3-opt 3z-adjohnphos-09-c3-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2246.13570082; Eh
26-Jan-2025
/3z-adjohnphos/3z-adjohnphos-07-ts-c2-c3/3z-adjohnphos-07-ts-c2-c3-orcasp 3z-adjohnphos-07-ts-c2-c3-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2495.39474240; Eh
26-Jan-2025
/3z-adjohnphos/3z-adjohnphos-06-c2-h2o/3z-adjohnphos-06-c2-h2o-orcasp 3z-adjohnphos-06-c2-h2o-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2495.40995086; Eh
26-Jan-2025
/3z-adjohnphos/3z-adjohnphos-08-c3-boh3/3z-adjohnphos-08-c3-boh3-orcasp 3z-adjohnphos-08-c3-boh3-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2495.40239255; Eh
Results 3261-3270 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